(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C31H32ClF2N7O3 — CID 171816139

About (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171816139) has the molecular formula C31H32ClF2N7O3 and a molecular weight of 624.09 g/mol. Its IUPAC name is (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171816139
• Molecular Formula: C31H32ClF2N7O3
• Molecular Weight: 624.09 g/mol
• Exact Mass: 623.22
• IUPAC Name: (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNCCO)c4F)c3Cl)c2F)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C31H32ClF2N7O3/c1-44-31-19(16-36-17-20-6-8-25(43)39-20)5-7-23(41-31)21-10-12-37-29(28(21)34)22-3-2-4-24(26(22)32)40-30-27(33)18(9-11-38-30)15-35-13-14-42/h2-5,7,9-12,20,35-36,42H,6,8,13-17H2,1H3,(H,38,40)(H,39,43)/t20-/m1/s1
• InChIKey: SQIVHPQWQTZXOT-HXUWFJFHSA-N
• XLogP: 4.34
• TPSA: 133.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.09
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171816139) is (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNCCO)c4F)c3Cl)c2F)ccc1CNC[C@H]1CCC(=O)N1.

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

The InChIKey is SQIVHPQWQTZXOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32ClF2N7O3/c1-44-31-19(16-36-17-20-6-8-25(43)39-20)5-7-23(41-31)21-10-12-37-29(28(21)34)22-3-2-4-24(26(22)32)40-30-27(33)18(9-11-38-30)15-35-13-14-42/h2-5,7,9-12,20,35-36,42H,6,8,13-17H2,1H3,(H,38,40)(H,39,43)/t20-/m1/s1.

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

(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 624.09 g/mol, XLogP of 4.34, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171816139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).