2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C197H184F28N40O19S — CID 160862989

IUPAC2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESC=S(C)(=O)CCn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c(CC)n1.CCc1c(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cnn1C1COC1.CCc1nn(C2CCC2)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.COCCn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c(C2CC2)n1.COCCn1ncc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c1C1CC1.O=C(Cc1ccc(-c2cnc(Cc3ccn4c3CCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1.O=C(Cc1ccc(-c2cnc(Cc3ccn4c3OCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
InChIInChI=1S/C29H30F4N6O3S.2C29H28F4N6O3.C29H28F4N6O2.C28H26F4N6O3.C27H23F4N5O2.C26H21F4N5O3/c1-4-23-20(17-39(37-23)9-10-43(2,3)41)12-25-34-15-21(16-35-25)18-5-6-19(22(30)11-18)13-27(40)36-26-14-24(42-38-26)28(7-8-28)29(31,32)33;1-41-9-8-39-16-20(27(37-39)17-2-3-17)11-24-34-14-21(15-35-24)18-4-5-19(22(30)10-18)12-26(40)36-25-13-23(42-38-25)28(6-7-28)29(31,32)33;1-41-9-8-39-27(17-2-3-17)20(16-36-39)11-24-34-14-21(15-35-24)18-4-5-19(22(30)10-18)12-26(40)37-25-13-23(42-38-25)28(6-7-28)29(31,32)33;1-2-23-19(16-39(37-23)21-4-3-5-21)11-25-34-14-20(15-35-25)17-6-7-18(22(30)10-17)12-27(40)36-26-13-24(41-38-26)28(8-9-28)29(31,32)33;1-2-22-18(13-35-38(22)20-14-40-15-20)8-24-33-11-19(12-34-24)16-3-4-17(21(29)7-16)9-26(39)36-25-10-23(41-37-25)27(5-6-27)28(30,31)32;28-20-10-16(19-14-32-23(33-15-19)11-18-5-9-36-8-1-2-21(18)36)3-4-17(20)12-25(37)34-24-13-22(38-35-24)26(6-7-26)27(29,30)31;27-19-9-15(18-13-31-21(32-14-18)10-17-3-6-35-7-8-37-24(17)35)1-2-16(19)11-23(36)33-22-12-20(38-34-22)25(4-5-25)26(28,29)30/h5-6,11,14-17H,2,4,7-10,12-13H2,1,3H3,(H,36,38,40);4-5,10,13-17H,2-3,6-9,11-12H2,1H3,(H,36,38,40);4-5,10,13-17H,2-3,6-9,11-12H2,1H3,(H,37,38,40);6-7,10,13-16,21H,2-5,8-9,11-12H2,1H3,(H,36,38,40);3-4,7,10-13,20H,2,5-6,8-9,14-15H2,1H3,(H,36,37,39);3-5,9-10,13-15H,1-2,6-8,11-12H2,(H,34,35,37);1-3,6,9,12-14H,4-5,7-8,10-11H2,(H,33,34,36)
InChIKeySKSTXOAENAAZAT-UHFFFAOYSA-N
MW3979.91 g/mol
LogP36.76
Rot. Bonds65

About 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 160862989) has the molecular formula C197H184F28N40O19S and a molecular weight of 3979.91 g/mol. Its IUPAC name is 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID160862989
Molecular FormulaC197H184F28N40O19S
Molecular Weight3979.91 g/mol
Exact Mass3977.39
IUPAC Name2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESC=S(C)(=O)CCn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c(CC)n1.CCc1c(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cnn1C1COC1.CCc1nn(C2CCC2)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.COCCn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c(C2CC2)n1.COCCn1ncc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c1C1CC1.O=C(Cc1ccc(-c2cnc(Cc3ccn4c3CCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1.O=C(Cc1ccc(-c2cnc(Cc3ccn4c3OCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1
InChIInChI=1S/C29H30F4N6O3S.2C29H28F4N6O3.C29H28F4N6O2.C28H26F4N6O3.C27H23F4N5O2.C26H21F4N5O3/c1-4-23-20(17-39(37-23)9-10-43(2,3)41)12-25-34-15-21(16-35-25)18-5-6-19(22(30)11-18)13-27(40)36-26-14-24(42-38-26)28(7-8-28)29(31,32)33;1-41-9-8-39-16-20(27(37-39)17-2-3-17)11-24-34-14-21(15-35-24)18-4-5-19(22(30)10-18)12-26(40)36-25-13-23(42-38-25)28(6-7-28)29(31,32)33;1-41-9-8-39-27(17-2-3-17)20(16-36-39)11-24-34-14-21(15-35-24)18-4-5-19(22(30)10-18)12-26(40)37-25-13-23(42-38-25)28(6-7-28)29(31,32)33;1-2-23-19(16-39(37-23)21-4-3-5-21)11-25-34-14-20(15-35-25)17-6-7-18(22(30)10-17)12-27(40)36-26-13-24(41-38-26)28(8-9-28)29(31,32)33;1-2-22-18(13-35-38(22)20-14-40-15-20)8-24-33-11-19(12-34-24)16-3-4-17(21(29)7-16)9-26(39)36-25-10-23(41-37-25)27(5-6-27)28(30,31)32;28-20-10-16(19-14-32-23(33-15-19)11-18-5-9-36-8-1-2-21(18)36)3-4-17(20)12-25(37)34-24-13-22(38-35-24)26(6-7-26)27(29,30)31;27-19-9-15(18-13-31-21(32-14-18)10-17-3-6-35-7-8-37-24(17)35)1-2-16(19)11-23(36)33-22-12-20(38-34-22)25(4-5-25)26(28,29)30/h5-6,11,14-17H,2,4,7-10,12-13H2,1,3H3,(H,36,38,40);4-5,10,13-17H,2-3,6-9,11-12H2,1H3,(H,36,38,40);4-5,10,13-17H,2-3,6-9,11-12H2,1H3,(H,37,38,40);6-7,10,13-16,21H,2-5,8-9,11-12H2,1H3,(H,36,38,40);3-4,7,10-13,20H,2,5-6,8-9,14-15H2,1H3,(H,36,37,39);3-5,9-10,13-15H,1-2,6-8,11-12H2,(H,34,35,37);1-3,6,9,12-14H,4-5,7-8,10-11H2,(H,33,34,36)
InChIKeySKSTXOAENAAZAT-UHFFFAOYSA-N
XLogP36.76
TPSA719.32 Ų
H-Bond Donors7
H-Bond Acceptors52
Rotatable Bonds65
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003979.91
LogP ≤ 536.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1052

Analyze 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 160862989) is 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is C=S(C)(=O)CCn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c(CC)n1.CCc1c(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)cnn1C1COC1.CCc1nn(C2CCC2)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.COCCn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c(C2CC2)n1.COCCn1ncc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c1C1CC1.O=C(Cc1ccc(-c2cnc(Cc3ccn4c3CCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1.O=C(Cc1ccc(-c2cnc(Cc3ccn4c3OCC4)nc2)cc1F)Nc1cc(C2(C(F)(F)F)CC2)on1.
What is the InChIKey of 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is SKSTXOAENAAZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N6O3S.2C29H28F4N6O3.C29H28F4N6O2.C28H26F4N6O3.C27H23F4N5O2.C26H21F4N5O3/c1-4-23-20(17-39(37-23)9-10-43(2,3)41)12-25-34-15-21(16-35-25)18-5-6-19(22(30)11-18)13-27(40)36-26-14-24(42-38-26)28(7-8-28)29(31,32)33;1-41-9-8-39-16-20(27(37-39)17-2-3-17)11-24-34-14-21(15-35-24)18-4-5-19(22(30)10-18)12-26(40)36-25-13-23(42-38-25)28(6-7-28)29(31,32)33;1-41-9-8-39-27(17-2-3-17)20(16-36-39)11-24-34-14-21(15-35-24)18-4-5-19(22(30)10-18)12-26(40)37-25-13-23(42-38-25)28(6-7-28)29(31,32)33;1-2-23-19(16-39(37-23)21-4-3-5-21)11-25-34-14-20(15-35-25)17-6-7-18(22(30)10-17)12-27(40)36-26-13-24(41-38-26)28(8-9-28)29(31,32)33;1-2-22-18(13-35-38(22)20-14-40-15-20)8-24-33-11-19(12-34-24)16-3-4-17(21(29)7-16)9-26(39)36-25-10-23(41-37-25)27(5-6-27)28(30,31)32;28-20-10-16(19-14-32-23(33-15-19)11-18-5-9-36-8-1-2-21(18)36)3-4-17(20)12-25(37)34-24-13-22(38-35-24)26(6-7-26)27(29,30)31;27-19-9-15(18-13-31-21(32-14-18)10-17-3-6-35-7-8-37-24(17)35)1-2-16(19)11-23(36)33-22-12-20(38-34-22)25(4-5-25)26(28,29)30/h5-6,11,14-17H,2,4,7-10,12-13H2,1,3H3,(H,36,38,40);4-5,10,13-17H,2-3,6-9,11-12H2,1H3,(H,36,38,40);4-5,10,13-17H,2-3,6-9,11-12H2,1H3,(H,37,38,40);6-7,10,13-16,21H,2-5,8-9,11-12H2,1H3,(H,36,38,40);3-4,7,10-13,20H,2,5-6,8-9,14-15H2,1H3,(H,36,37,39);3-5,9-10,13-15H,1-2,6-8,11-12H2,(H,34,35,37);1-3,6,9,12-14H,4-5,7-8,10-11H2,(H,33,34,36).
What are the key properties of 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 3979.91 g/mol, XLogP of 36.76, 65 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-cyclobutyl-3-ethylpyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-cyclopropyl-1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(6,7-dihydro-5H-pyrrolizin-1-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-(2,3-dihydropyrrolo[2,1-b][1,3]oxazol-7-ylmethyl)pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[3-ethyl-1-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;2-[4-[2-[[5-ethyl-1-(oxetan-3-yl)pyrazol-4-yl]methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 160862989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).