1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

C105H102F5N19O10 — CID 162173838

About 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide

1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 162173838) has the molecular formula C105H102F5N19O10 and a molecular weight of 1885.08 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 162173838
• Molecular Formula: C105H102F5N19O10
• Molecular Weight: 1885.08 g/mol
• Exact Mass: 1883.80
• IUPAC Name: 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(C3=CCC=C3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.COc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(OC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)cc1
• InChI: InChI=1S/C37H37N7O4.C36H33F2N7O3.C32H32F3N5O3/c1-47-30-11-8-27(9-12-30)34-31-22-29(10-13-32(31)41-42-34)40-36(46)37(48-2)16-21-43(24-37)23-33(45)44-19-14-26(15-20-44)25-4-6-28(7-5-25)35-38-17-3-18-39-35;1-48-36(35(47)41-27-8-10-31-28(20-27)33(43-42-31)26-7-9-29(37)30(38)19-26)13-18-44(22-36)21-32(46)45-16-11-24(12-17-45)23-3-5-25(6-4-23)34-39-14-2-15-40-34;1-43-31(11-15-39(20-31)19-29(42)40-13-9-23(10-14-40)22-4-2-3-5-22)28(41)17-21-6-7-26-25(16-21)30(38-37-26)24-8-12-36-27(18-24)32(33,34)35/h3-14,17-18,22H,15-16,19-21,23-24H2,1-2H3,(H,40,46)(H,41,42);2-11,14-15,19-20H,12-13,16-18,21-22H2,1H3,(H,41,47)(H,42,43);2,4-9,12,16,18H,3,10-11,13-15,17,19-20H2,1H3,(H,37,38)/t37-;36-;31-/m000/s1
• InChIKey: ZODCLEBOGBLDEB-KBBXKMFBSA-N
• XLogP: 15.24
• TPSA: 333.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1885.08
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 162173838) is 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Cc2ccc3[nH]nc(-c4ccnc(C(F)(F)F)c4)c3c2)CCN(CC(=O)N2CC=C(C3=CCC=C3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.COc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(OC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)cc1.

What is the InChIKey of 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is ZODCLEBOGBLDEB-KBBXKMFBSA-N. The full InChI is InChI=1S/C37H37N7O4.C36H33F2N7O3.C32H32F3N5O3/c1-47-30-11-8-27(9-12-30)34-31-22-29(10-13-32(31)41-42-34)40-36(46)37(48-2)16-21-43(24-37)23-33(45)44-19-14-26(15-20-44)25-4-6-28(7-5-25)35-38-17-3-18-39-35;1-48-36(35(47)41-27-8-10-31-28(20-27)33(43-42-31)26-7-9-29(37)30(38)19-26)13-18-44(22-36)21-32(46)45-16-11-24(12-17-45)23-3-5-25(6-4-23)34-39-14-2-15-40-34;1-43-31(11-15-39(20-31)19-29(42)40-13-9-23(10-14-40)22-4-2-3-5-22)28(41)17-21-6-7-26-25(16-21)30(38-37-26)24-8-12-36-27(18-24)32(33,34)35/h3-14,17-18,22H,15-16,19-21,23-24H2,1-2H3,(H,40,46)(H,41,42);2-11,14-15,19-20H,12-13,16-18,21-22H2,1H3,(H,41,47)(H,42,43);2,4-9,12,16,18H,3,10-11,13-15,17,19-20H2,1H3,(H,37,38)/t37-;36-;31-/m000/s1.

What are the key properties of 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide?

1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 1885.08 g/mol, XLogP of 15.24, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[2-(4-cyclopenta-1,4-dien-1-yl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]-3-methoxypyrrolidin-3-yl]-2-[3-[2-(trifluoromethyl)-4-pyridinyl]-1H-indazol-5-yl]ethanone;(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 162173838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).