N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C187H158F25N21O7 — CID 157142748

IUPACN-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CC2CC32F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ncc3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)Nc1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccc1F.Cc1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2cccnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)cc1.Cc1ccc(-c2nccnc2C(CC(=O)Cn2cnc3cc(C)c(C)cc32)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C32H25F7N4O.C31H28F5N3O.C31H24F4N4O2.C31H24F4N2O.C31H29F3N4O.C31H28F2N4O/c1-16(40)25-11-18(4-5-26(25)35)24-3-2-6-41-29(24)19(7-17-8-21(33)13-22(34)9-17)10-23(44)15-43-27-12-20-14-31(20,36)28(27)30(42-43)32(37,38)39;1-19-8-10-21(11-9-19)26-6-4-12-37-29(26)22(13-20-14-23(32)17-24(33)15-20)16-25(40)18-39-28-7-3-2-5-27(28)30(38-39)31(34,35)36;1-17(40)38-28-12-19(4-6-26(28)35)24-3-2-8-36-31(24)29(11-18-9-22(33)14-23(34)10-18)39-30(41)13-20-16-37-27-7-5-21(32)15-25(20)27;1-18-9-20(4-6-29(18)35)27-3-2-8-36-31(27)21(10-19-11-24(33)15-25(34)12-19)13-26(38)14-22-17-37-30-7-5-23(32)16-28(22)30;1-19(35)28-15-21(8-9-29(28)34)27-6-4-10-36-31(27)23(11-20-12-24(32)16-25(33)13-20)14-26(39)18-38-30-7-3-2-5-22(30)17-37-38;1-19-4-6-23(7-5-19)30-31(35-9-8-34-30)24(12-22-13-25(32)16-26(33)14-22)15-27(38)17-37-18-36-28-10-20(2)21(3)11-29(28)37/h2-6,8-9,11,13,19-20H,1,7,10,12,14-15,40H2;4,6,8-12,14-15,17,22H,2-3,5,7,13,16,18H2,1H3;2-10,12,14-16,29,37H,11,13H2,1H3,(H,38,40)(H,39,41);2-9,11-12,15-17,21,37H,10,13-14H2,1H3;4,6,8-10,12-13,15-17,23H,1-3,5,7,11,14,18,35H2;4-11,13-14,16,18,24H,12,15,17H2,1-3H3/t19-,20?,31?;;29-;21-;23-;/m1.011./s1
InChIKeyAKJHITNEDVOJFD-ADDMSAEPSA-N
MW3286.41 g/mol
LogP41.30
Rot. Bonds50

About N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 157142748) has the molecular formula C187H158F25N21O7 and a molecular weight of 3286.41 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
PubChem CID157142748
Molecular FormulaC187H158F25N21O7
Molecular Weight3286.41 g/mol
Exact Mass3284.23
IUPAC NameN-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
SMILESC=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CC2CC32F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ncc3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)Nc1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccc1F.Cc1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2cccnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)cc1.Cc1ccc(-c2nccnc2C(CC(=O)Cn2cnc3cc(C)c(C)cc32)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C32H25F7N4O.C31H28F5N3O.C31H24F4N4O2.C31H24F4N2O.C31H29F3N4O.C31H28F2N4O/c1-16(40)25-11-18(4-5-26(25)35)24-3-2-6-41-29(24)19(7-17-8-21(33)13-22(34)9-17)10-23(44)15-43-27-12-20-14-31(20,36)28(27)30(42-43)32(37,38)39;1-19-8-10-21(11-9-19)26-6-4-12-37-29(26)22(13-20-14-23(32)17-24(33)15-20)16-25(40)18-39-28-7-3-2-5-27(28)30(38-39)31(34,35)36;1-17(40)38-28-12-19(4-6-26(28)35)24-3-2-8-36-31(24)29(11-18-9-22(33)14-23(34)10-18)39-30(41)13-20-16-37-27-7-5-21(32)15-25(20)27;1-18-9-20(4-6-29(18)35)27-3-2-8-36-31(27)21(10-19-11-24(33)15-25(34)12-19)13-26(38)14-22-17-37-30-7-5-23(32)16-28(22)30;1-19(35)28-15-21(8-9-29(28)34)27-6-4-10-36-31(27)23(11-20-12-24(32)16-25(33)13-20)14-26(39)18-38-30-7-3-2-5-22(30)17-37-38;1-19-4-6-23(7-5-19)30-31(35-9-8-34-30)24(12-22-13-25(32)16-26(33)14-22)15-27(38)17-37-18-36-28-10-20(2)21(3)11-29(28)37/h2-6,8-9,11,13,19-20H,1,7,10,12,14-15,40H2;4,6,8-12,14-15,17,22H,2-3,5,7,13,16,18H2,1H3;2-10,12,14-16,29,37H,11,13H2,1H3,(H,38,40)(H,39,41);2-9,11-12,15-17,21,37H,10,13-14H2,1H3;4,6,8-10,12-13,15-17,23H,1-3,5,7,11,14,18,35H2;4-11,13-14,16,18,24H,12,15,17H2,1-3H3/t19-,20?,31?;;29-;21-;23-;/m1.011./s1
InChIKeyAKJHITNEDVOJFD-ADDMSAEPSA-N
XLogP41.30
TPSA388.68 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds50
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003286.41
LogP ≤ 541.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one with MolForge

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Related Compounds

[4-[4-[(1S)-1-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[(1S)-1-[3-(3-carbamoyl-4-fluorophenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 89369886
[4-[4-[1-[[2-[9-(Difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]benzimidazol-1-yl]methyl 2-[[1-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 123628698
2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 138655261
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 156515596
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 156515673
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 156515748
(2S)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
CID 156515908
1-[6-[1-[2-[4-[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-(pyridin-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 156516054
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide
CID 156516239
CID 157098422
CID 157098422
N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;7-[5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)pyrazin-2-yl]-2-oxopentyl]-1,7-dihydrocyclopenta[b]pyridin-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)pyrazin-2-yl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(1-phenylcyclopropanecarbonyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157155378
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylisoindol-2-yl)pentan-2-one;3-[2-[(2R)-5-[6-(aminomethyl)-1H-indol-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5-chloroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylbenzimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-7-methyl-4-oxo-5-[3-(trifluoromethyl)pyrazol-1-yl]octan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157158955

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The IUPAC name of N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 157142748) is N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.
What is the SMILES notation for N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The canonical SMILES for N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CC2CC32F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2ncc3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)Nc1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(F)cc23)ccc1F.Cc1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2cccnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)cc1.Cc1ccc(-c2nccnc2C(CC(=O)Cn2cnc3cc(C)c(C)cc32)Cc2cc(F)cc(F)c2)cc1.
What is the InChIKey of N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
The InChIKey is AKJHITNEDVOJFD-ADDMSAEPSA-N. The full InChI is InChI=1S/C32H25F7N4O.C31H28F5N3O.C31H24F4N4O2.C31H24F4N2O.C31H29F3N4O.C31H28F2N4O/c1-16(40)25-11-18(4-5-26(25)35)24-3-2-6-41-29(24)19(7-17-8-21(33)13-22(34)9-17)10-23(44)15-43-27-12-20-14-31(20,36)28(27)30(42-43)32(37,38)39;1-19-8-10-21(11-9-19)26-6-4-12-37-29(26)22(13-20-14-23(32)17-24(33)15-20)16-25(40)18-39-28-7-3-2-5-27(28)30(38-39)31(34,35)36;1-17(40)38-28-12-19(4-6-26(28)35)24-3-2-8-36-31(24)29(11-18-9-22(33)14-23(34)10-18)39-30(41)13-20-16-37-27-7-5-21(32)15-25(20)27;1-18-9-20(4-6-29(18)35)27-3-2-8-36-31(27)21(10-19-11-24(33)15-25(34)12-19)13-26(38)14-22-17-37-30-7-5-23(32)16-28(22)30;1-19(35)28-15-21(8-9-29(28)34)27-6-4-10-36-31(27)23(11-20-12-24(32)16-25(33)13-20)14-26(39)18-38-30-7-3-2-5-22(30)17-37-38;1-19-4-6-23(7-5-19)30-31(35-9-8-34-30)24(12-22-13-25(32)16-26(33)14-22)15-27(38)17-37-18-36-28-10-20(2)21(3)11-29(28)37/h2-6,8-9,11,13,19-20H,1,7,10,12,14-15,40H2;4,6,8-12,14-15,17,22H,2-3,5,7,13,16,18H2,1H3;2-10,12,14-16,29,37H,11,13H2,1H3,(H,38,40)(H,39,41);2-9,11-12,15-17,21,37H,10,13-14H2,1H3;4,6,8-10,12-13,15-17,23H,1-3,5,7,11,14,18,35H2;4-11,13-14,16,18,24H,12,15,17H2,1-3H3/t19-,20?,31?;;29-;21-;23-;/m1.011./s1.
What are the key properties of N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?
N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 3286.41 g/mol, XLogP of 41.30, 50 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-acetamido-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[2-fluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(4,5,6,7-tetrahydroindazol-1-yl)pentan-2-one;5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)-4-[3-(4-fluoro-3-methylphenyl)-2-pyridinyl]pentan-2-one;5-(3,5-difluorophenyl)-4-[3-(4-methylphenyl)-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 157142748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).