N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide

C114H101F15N18O8 — CID 160797341

About N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide

N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 160797341) has the molecular formula C114H101F15N18O8 and a molecular weight of 2136.15 g/mol. Its IUPAC name is N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 160797341
• Molecular Formula: C114H101F15N18O8
• Molecular Weight: 2136.15 g/mol
• Exact Mass: 2134.78
• IUPAC Name: N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCCN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](O)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2)ccc1F.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cnc2c(c1)C=CC2
• InChI: InChI=1S/C32H29F3N4O2.C30H22F6N6O.C26H25F3N4O3.C26H25F3N4O2/c1-36-31(40)26-15-21(9-10-27(26)35)25-8-5-11-37-30(25)28(14-19-12-23(33)17-24(34)13-19)39-32(41)29-16-22(18-38-29)20-6-3-2-4-7-20;31-17-4-14(5-18(32)8-17)6-23(26-20(11-37-13-39-26)16-7-15-2-1-3-22(15)38-10-16)40-24(43)12-42-28-25(27(41-42)29(33)34)19-9-21(19)30(28,35)36;1-30-25(35)20-10-15(4-5-21(20)29)19-3-2-6-31-24(19)22(9-14-7-16(27)11-17(28)8-14)33-26(36)23-12-18(34)13-32-23;1-30-25(34)20-13-16(6-7-21(20)29)19-4-2-9-32-24(19)23(33-26(35)22-5-3-8-31-22)12-15-10-17(27)14-18(28)11-15/h2-13,15,17,22,28-29,38H,14,16,18H2,1H3,(H,36,40)(H,39,41);1-2,4-5,7-8,10-11,13,19,21,23,29H,3,6,9,12H2,(H,40,43);2-8,10-11,18,22-23,32,34H,9,12-13H2,1H3,(H,30,35)(H,33,36);2,4,6-7,9-11,13-14,22-23,31H,3,5,8,12H2,1H3,(H,30,34)(H,33,35)/t22-,28-,29-;19?,21?,23-;18-,22+,23+;22-,23-/m0010/s1
• InChIKey: SCPMUPPEDLGLSY-WZNDAMNOSA-N
• XLogP: 17.23
• TPSA: 355.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2136.15
LogP ≤ 5	17.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide (CID 160797341) is N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCCN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@@H](O)CN2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](c3ccccc3)CN2)ccc1F.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cnc2c(c1)C=CC2.

What is the InChIKey of N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SCPMUPPEDLGLSY-WZNDAMNOSA-N. The full InChI is InChI=1S/C32H29F3N4O2.C30H22F6N6O.C26H25F3N4O3.C26H25F3N4O2/c1-36-31(40)26-15-21(9-10-27(26)35)25-8-5-11-37-30(25)28(14-19-12-23(33)17-24(34)13-19)39-32(41)29-16-22(18-38-29)20-6-3-2-4-7-20;31-17-4-14(5-18(32)8-17)6-23(26-20(11-37-13-39-26)16-7-15-2-1-3-22(15)38-10-16)40-24(43)12-42-28-25(27(41-42)29(33)34)19-9-21(19)30(28,35)36;1-30-25(35)20-10-15(4-5-21(20)29)19-3-2-6-31-24(19)22(9-14-7-16(27)11-17(28)8-14)33-26(36)23-12-18(34)13-32-23;1-30-25(34)20-13-16(6-7-21(20)29)19-4-2-9-32-24(19)23(33-26(35)22-5-3-8-31-22)12-15-10-17(27)14-18(28)11-15/h2-13,15,17,22,28-29,38H,14,16,18H2,1H3,(H,36,40)(H,39,41);1-2,4-5,7-8,10-11,13,19,21,23,29H,3,6,9,12H2,(H,40,43);2-8,10-11,18,22-23,32,34H,9,12-13H2,1H3,(H,30,35)(H,33,36);2,4,6-7,9-11,13-14,22-23,31H,3,5,8,12H2,1H3,(H,30,34)(H,33,35)/t22-,28-,29-;19?,21?,23-;18-,22+,23+;22-,23-/m0010/s1.

What are the key properties of N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide?

N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 2136.15 g/mol, XLogP of 17.23, 30 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(7H-cyclopenta[b]pyridin-3-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide;(2S,4R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-4-phenylpyrrolidine-2-carboxamide;(2S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 160797341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).