(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C36H36Cl2F2N6O4 — CID 166516233

About (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166516233) has the molecular formula C36H36Cl2F2N6O4 and a molecular weight of 725.62 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 166516233
• Molecular Formula: C36H36Cl2F2N6O4
• Molecular Weight: 725.62 g/mol
• Exact Mass: 724.21
• IUPAC Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc(F)c(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C36H36Cl2F2N6O4/c1-49-35-25(17-41-15-19-9-11-31(47)43-19)27(39)13-29(45-35)23-7-3-5-21(33(23)37)22-6-4-8-24(34(22)38)30-14-28(40)26(36(46-30)50-2)18-42-16-20-10-12-32(48)44-20/h3-8,13-14,19-20,41-42H,9-12,15-18H2,1-2H3,(H,43,47)(H,44,48)/t19-,20-/m0/s1
• InChIKey: ZWTTXSSBWRIHMH-PMACEKPBSA-N
• XLogP: 5.82
• TPSA: 126.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 166516233) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cc(F)c(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is ZWTTXSSBWRIHMH-PMACEKPBSA-N. The full InChI is InChI=1S/C36H36Cl2F2N6O4/c1-49-35-25(17-41-15-19-9-11-31(47)43-19)27(39)13-29(45-35)23-7-3-5-21(33(23)37)22-6-4-8-24(34(22)38)30-14-28(40)26(36(46-30)50-2)18-42-16-20-10-12-32(48)44-20/h3-8,13-14,19-20,41-42H,9-12,15-18H2,1-2H3,(H,43,47)(H,44,48)/t19-,20-/m0/s1.

What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 725.62 g/mol, XLogP of 5.82, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166516233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).