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

C34H36Cl2FN7O3 — CID 171815535

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

(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815535) has the molecular formula C34H36Cl2FN7O3 and a molecular weight of 680.61 g/mol. Its IUPAC name is (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171815535
• Molecular Formula: C34H36Cl2FN7O3
• Molecular Weight: 680.61 g/mol
• Exact Mass: 679.22
• IUPAC Name: (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCOCC5)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C34H36Cl2FN7O3/c1-46-34-21(17-38-19-23-6-8-28(45)42-23)5-7-26(44-34)24-10-14-39-32(30(24)36)25-3-2-4-27(29(25)35)43-33-31(37)20(9-13-40-33)18-41-22-11-15-47-16-12-22/h2-5,7,9-10,13-14,22-23,38,41H,6,8,11-12,15-19H2,1H3,(H,40,43)(H,42,45)/t23-/m1/s1
• InChIKey: PJCZTPCNUUFWJV-HSZRJFAPSA-N
• XLogP: 6.04
• TPSA: 122.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.61
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171815535) is (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC5CCOCC5)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

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

The InChIKey is PJCZTPCNUUFWJV-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H36Cl2FN7O3/c1-46-34-21(17-38-19-23-6-8-28(45)42-23)5-7-26(44-34)24-10-14-39-32(30(24)36)25-3-2-4-27(29(25)35)43-33-31(37)20(9-13-40-33)18-41-22-11-15-47-16-12-22/h2-5,7,9-10,13-14,22-23,38,41H,6,8,11-12,15-19H2,1H3,(H,40,43)(H,42,45)/t23-/m1/s1.

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

(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 680.61 g/mol, XLogP of 6.04, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).