(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C34H37Cl2FN6O3 — CID 171816198

About (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171816198) has the molecular formula C34H37Cl2FN6O3 and a molecular weight of 667.61 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171816198
• Molecular Formula: C34H37Cl2FN6O3
• Molecular Weight: 667.61 g/mol
• Exact Mass: 666.23
• IUPAC Name: (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4cccc(CNCC(C)(C)O)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H37Cl2FN6O3/c1-34(2,45)19-39-16-20-6-4-9-27(31(20)37)42-26-8-5-7-24(29(26)35)32-30(36)23(14-15-40-32)25-12-10-21(33(43-25)46-3)17-38-18-22-11-13-28(44)41-22/h4-10,12,14-15,22,38-39,42,45H,11,13,16-19H2,1-3H3,(H,41,44)/t22-/m0/s1
• InChIKey: OTESFDQXLGSSTQ-QFIPXVFZSA-N
• XLogP: 6.24
• TPSA: 120.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.61
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171816198) is (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4cccc(CNCC(C)(C)O)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is OTESFDQXLGSSTQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H37Cl2FN6O3/c1-34(2,45)19-39-16-20-6-4-9-27(31(20)37)42-26-8-5-7-24(29(26)35)32-30(36)23(14-15-40-32)25-12-10-21(33(43-25)46-3)17-38-18-22-11-13-28(44)41-22/h4-10,12,14-15,22,38-39,42,45H,11,13,16-19H2,1-3H3,(H,41,44)/t22-/m0/s1.

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

(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 667.61 g/mol, XLogP of 6.24, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171816198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).