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

C₃₇H₃₈Cl₂FN₅O₄ — CID 146206651

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

(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146206651) has the molecular formula C₃₇H₃₈Cl₂FN₅O₄ and a molecular weight of 706.65 g/mol. Its IUPAC name is (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 146206651
• Molecular Formula: C₃₇H₃₈Cl₂FN₅O₄
• Molecular Weight: 706.65 g/mol
• Exact Mass: 705.23
• IUPAC Name: (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H38Cl2FN5O4/c1-48-36-21(17-41-19-23-11-15-31(46)43-23)9-13-28(35(36)40)27-7-3-5-25(33(27)38)26-6-4-8-29(34(26)39)30-14-10-22(37(45-30)49-2)18-42-20-24-12-16-32(47)44-24/h3-10,13-14,23-24,41-42H,11-12,15-20H2,1-2H3,(H,43,46)(H,44,47)/t23-,24-/m0/s1
• InChIKey: ATIYCNSAZLZHEQ-ZEQRLZLVSA-N
• XLogP: 6.28
• TPSA: 113.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 146206651) is (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is ATIYCNSAZLZHEQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C37H38Cl2FN5O4/c1-48-36-21(17-41-19-23-11-15-31(46)43-23)9-13-28(35(36)40)27-7-3-5-25(33(27)38)26-6-4-8-29(34(26)39)30-14-10-22(37(45-30)49-2)18-42-20-24-12-16-32(47)44-24/h3-10,13-14,23-24,41-42H,11-12,15-20H2,1-2H3,(H,43,46)(H,44,47)/t23-,24-/m0/s1.

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

(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 706.65 g/mol, XLogP of 6.28, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146206651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146206651 — identifiers, structure, computed properties (public domain)

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