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

C₃₆H₃₆Cl₂F₂N₆O₄ — CID 170696635

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

(5S)-5-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170696635) has the molecular formula C₃₆H₃₆Cl₂F₂N₆O₄ and a molecular weight of 725.62 g/mol. Its IUPAC name is (5S)-5-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170696635
• Molecular Formula: C₃₆H₃₆Cl₂F₂N₆O₄
• Molecular Weight: 725.62 g/mol
• Exact Mass: 724.21
• IUPAC Name: (5S)-5-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2nccc(-c3ccnc(-c4cc(F)c(CNC[C@@H]5CCC(=O)N5)c(OC)c4)c3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C36H36Cl2F2N6O4/c1-49-29-13-19(11-27(39)25(29)17-41-15-21-3-5-31(47)45-21)35-33(37)23(7-9-43-35)24-8-10-44-36(34(24)38)20-12-28(40)26(30(14-20)50-2)18-42-16-22-4-6-32(48)46-22/h7-14,21-22,41-42H,3-6,15-18H2,1-2H3,(H,45,47)(H,46,48)/t21-,22-/m0/s1
• InChIKey: QBHQRXFOSKJLPT-VXKWHMMOSA-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-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 170696635) is (5S)-5-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3ccnc(-c4cc(F)c(CNC[C@@H]5CCC(=O)N5)c(OC)c4)c3Cl)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is QBHQRXFOSKJLPT-VXKWHMMOSA-N. The full InChI is InChI=1S/C36H36Cl2F2N6O4/c1-49-29-13-19(11-27(39)25(29)17-41-15-21-3-5-31(47)45-21)35-33(37)23(7-9-43-35)24-8-10-44-36(34(24)38)20-12-28(40)26(30(14-20)50-2)18-42-16-22-4-6-32(48)46-22/h7-14,21-22,41-42H,3-6,15-18H2,1-2H3,(H,45,47)(H,46,48)/t21-,22-/m0/s1.

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

(5S)-5-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]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-[[[4-[3-chloro-4-[3-chloro-2-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170696635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170696635 — identifiers, structure, computed properties (public domain)

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