3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide

C118H106ClF28N21O17S6 — CID 158699673

IUPAC3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide
SMILESCOC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)C1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)s3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(N3CC(OC(F)(F)F)C3)nc(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2Cl)N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1CC[C@H](C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27F5N4O4S.C25H23F5N4O4S.C24H18F8N4O3S.C22H19ClF5N5O3S.C22H19F5N4O3S2/c1-14-20(27)11-21(34(14)39(36,37)19-7-4-16(26)5-8-19)22(35)9-6-17-10-23(32-24(31-17)15-2-3-15)33-12-18(13-33)38-25(28,29)30;1-38-13-14-2-7-19(22(14)39(36,37)18-5-3-17(26)4-6-18)23(35)32-9-15-8-21(31-12-20(15)27)16-10-33-24(34-11-16)25(28,29)30;25-15-2-4-16(5-3-15)40(38,39)36-19(6-8-21(36)23(27,28)29)20(37)7-1-13-9-18(33-12-17(13)26)14-10-34-22(35-11-14)24(30,31)32;1-12-17(25)8-18(33(12)37(35,36)16-5-3-14(24)4-6-16)19(34)7-2-13-11-32(31-20(13)23)15-9-29-21(30-10-15)22(26,27)28;1-12-16(24)9-18(31(12)36(33,34)15-5-2-13(23)3-6-15)19(32)7-4-14-8-17(30-11-29-14)20-10-28-21(35-20)22(25,26)27/h4-5,7-8,10,14-15,18,20-21H,2-3,6,9,11-13H2,1H3;3-6,8,10-12,14,19,22H,2,7,9,13H2,1H3,(H,32,35);2-5,9-12,19,21H,1,6-8H2;3-6,9-12,17-18H,2,7-8H2,1H3;2-3,5-6,8,10-12,16,18H,4,7,9H2,1H3/t14-,20+,21-;14-,19-,22?;19-,21+;12-,17+,18-;12-,16+,18-/m01000/s1
InChIKeyIHJOGFGAWBRBJB-NXGFSVLOSA-N
MW2850.07 g/mol
LogP21.61
Rot. Bonds38

About 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide

3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide (PubChem CID 158699673) has the molecular formula C118H106ClF28N21O17S6 and a molecular weight of 2850.07 g/mol. Its IUPAC name is 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide
PubChem CID158699673
Molecular FormulaC118H106ClF28N21O17S6
Molecular Weight2850.07 g/mol
Exact Mass2847.56
IUPAC Name3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide
SMILESCOC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)C1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)s3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(N3CC(OC(F)(F)F)C3)nc(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2Cl)N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1CC[C@H](C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27F5N4O4S.C25H23F5N4O4S.C24H18F8N4O3S.C22H19ClF5N5O3S.C22H19F5N4O3S2/c1-14-20(27)11-21(34(14)39(36,37)19-7-4-16(26)5-8-19)22(35)9-6-17-10-23(32-24(31-17)15-2-3-15)33-12-18(13-33)38-25(28,29)30;1-38-13-14-2-7-19(22(14)39(36,37)18-5-3-17(26)4-6-18)23(35)32-9-15-8-21(31-12-20(15)27)16-10-33-24(34-11-16)25(28,29)30;25-15-2-4-16(5-3-15)40(38,39)36-19(6-8-21(36)23(27,28)29)20(37)7-1-13-9-18(33-12-17(13)26)14-10-34-22(35-11-14)24(30,31)32;1-12-17(25)8-18(33(12)37(35,36)16-5-3-14(24)4-6-16)19(34)7-2-13-11-32(31-20(13)23)15-9-29-21(30-10-15)22(26,27)28;1-12-16(24)9-18(31(12)36(33,34)15-5-2-13(23)3-6-15)19(32)7-4-14-8-17(30-11-29-14)20-10-28-21(35-20)22(25,26)27/h4-5,7-8,10,14-15,18,20-21H,2-3,6,9,11-13H2,1H3;3-6,8,10-12,14,19,22H,2,7,9,13H2,1H3,(H,32,35);2-5,9-12,19,21H,1,6-8H2;3-6,9-12,17-18H,2,7-8H2,1H3;2-3,5-6,8,10-12,16,18H,4,7,9H2,1H3/t14-,20+,21-;14-,19-,22?;19-,21+;12-,17+,18-;12-,16+,18-/m01000/s1
InChIKeyIHJOGFGAWBRBJB-NXGFSVLOSA-N
XLogP21.61
TPSA488.13 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002850.07
LogP ≤ 521.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Analyze 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide with MolForge

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Related Compounds

3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[4-(trifluoromethyl)cyclohexyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 157770764
3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[4-(trifluoromethyl)cyclohexyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide
CID 158928787
3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;bis(1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[4-(trifluoromethyl)cyclohexyl]-4-pyridinyl]propan-1-one);1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide
CID 159965654
1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-2-[4-(trifluoromethyl)cyclohexyl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;(2S,5R)-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-(methoxymethyl)pyrrolidine-2-carboxamide;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 160688209

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide?
The IUPAC name of 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide (CID 158699673) is 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide is COC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)C1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)s3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(N3CC(OC(F)(F)F)C3)nc(C3CC3)n2)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cn(-c3cnc(C(F)(F)F)nc3)nc2Cl)N1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1CC[C@H](C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide?
The InChIKey is IHJOGFGAWBRBJB-NXGFSVLOSA-N. The full InChI is InChI=1S/C25H27F5N4O4S.C25H23F5N4O4S.C24H18F8N4O3S.C22H19ClF5N5O3S.C22H19F5N4O3S2/c1-14-20(27)11-21(34(14)39(36,37)19-7-4-16(26)5-8-19)22(35)9-6-17-10-23(32-24(31-17)15-2-3-15)33-12-18(13-33)38-25(28,29)30;1-38-13-14-2-7-19(22(14)39(36,37)18-5-3-17(26)4-6-18)23(35)32-9-15-8-21(31-12-20(15)27)16-10-33-24(34-11-16)25(28,29)30;25-15-2-4-16(5-3-15)40(38,39)36-19(6-8-21(36)23(27,28)29)20(37)7-1-13-9-18(33-12-17(13)26)14-10-34-22(35-11-14)24(30,31)32;1-12-17(25)8-18(33(12)37(35,36)16-5-3-14(24)4-6-16)19(34)7-2-13-11-32(31-20(13)23)15-9-29-21(30-10-15)22(26,27)28;1-12-16(24)9-18(31(12)36(33,34)15-5-2-13(23)3-6-15)19(32)7-4-14-8-17(30-11-29-14)20-10-28-21(35-20)22(25,26)27/h4-5,7-8,10,14-15,18,20-21H,2-3,6,9,11-13H2,1H3;3-6,8,10-12,14,19,22H,2,7,9,13H2,1H3,(H,32,35);2-5,9-12,19,21H,1,6-8H2;3-6,9-12,17-18H,2,7-8H2,1H3;2-3,5-6,8,10-12,16,18H,4,7,9H2,1H3/t14-,20+,21-;14-,19-,22?;19-,21+;12-,17+,18-;12-,16+,18-/m01000/s1.
What are the key properties of 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide?
3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide has a molecular weight of 2850.07 g/mol, XLogP of 21.61, 38 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-[2-cyclopropyl-6-[3-(trifluoromethoxy)azetidin-1-yl]pyrimidin-4-yl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-4-yl]propan-1-one;1-[(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-(trifluoromethyl)pyrrolidin-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 158699673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).