(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C36H37Cl2F3N8O3 — CID 171815536

About (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815536) has the molecular formula C36H37Cl2F3N8O3 and a molecular weight of 757.65 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171815536
• Molecular Formula: C36H37Cl2F3N8O3
• Molecular Weight: 757.65 g/mol
• Exact Mass: 756.23
• IUPAC Name: (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: CC(=O)N1CCC(NCc2ccnc(Nc3cccc(-c4nccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC(F)F)n5)c4Cl)c3Cl)c2F)CC1
• InChI: InChI=1S/C36H37Cl2F3N8O3/c1-20(50)49-15-11-23(12-16-49)45-18-21-9-13-44-34(32(21)39)47-28-4-2-3-26(30(28)37)33-31(38)25(10-14-43-33)27-7-5-22(35(48-27)52-36(40)41)17-42-19-24-6-8-29(51)46-24/h2-5,7,9-10,13-14,23-24,36,42,45H,6,8,11-12,15-19H2,1H3,(H,44,47)(H,46,51)/t24-/m0/s1
• InChIKey: RCZIEXOPXNNJAS-DEOSSOPVSA-N
• XLogP: 6.47
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.65
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171815536) is (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is CC(=O)N1CCC(NCc2ccnc(Nc3cccc(-c4nccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC(F)F)n5)c4Cl)c3Cl)c2F)CC1.

What is the InChIKey of (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is RCZIEXOPXNNJAS-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H37Cl2F3N8O3/c1-20(50)49-15-11-23(12-16-49)45-18-21-9-13-44-34(32(21)39)47-28-4-2-3-26(30(28)37)33-31(38)25(10-14-43-33)27-7-5-22(35(48-27)52-36(40)41)17-42-19-24-6-8-29(51)46-24/h2-5,7,9-10,13-14,23-24,36,42,45H,6,8,11-12,15-19H2,1H3,(H,44,47)(H,46,51)/t24-/m0/s1.

What are the key properties of (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 757.65 g/mol, XLogP of 6.47, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-[3-[[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-fluoro-2-pyridinyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-(difluoromethoxy)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).