(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C34H35Cl2FN6O3 — CID 171816213

About (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171816213) has the molecular formula C34H35Cl2FN6O3 and a molecular weight of 665.60 g/mol. Its IUPAC name is (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]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-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171816213
• Molecular Formula: C34H35Cl2FN6O3
• Molecular Weight: 665.60 g/mol
• Exact Mass: 664.21
• IUPAC Name: (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4cccc(CN5CC[C@@H](O)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C34H35Cl2FN6O3/c1-46-34-20(16-38-17-22-9-11-29(45)40-22)8-10-26(42-34)24-12-14-39-33(31(24)36)25-5-3-6-27(30(25)35)41-28-7-2-4-21(32(28)37)18-43-15-13-23(44)19-43/h2-8,10,12,14,22-23,38,41,44H,9,11,13,15-19H2,1H3,(H,40,45)/t22-,23-/m1/s1
• InChIKey: WJTMEUFIYIGGQS-DHIUTWEWSA-N
• XLogP: 5.94
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.60
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]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-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171816213) is (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]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-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]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-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4cccc(CN5CC[C@@H](O)C5)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is WJTMEUFIYIGGQS-DHIUTWEWSA-N. The full InChI is InChI=1S/C34H35Cl2FN6O3/c1-46-34-20(16-38-17-22-9-11-29(45)40-22)8-10-26(42-34)24-12-14-39-33(31(24)36)25-5-3-6-27(30(25)35)41-28-7-2-4-21(32(28)37)18-43-15-13-23(44)19-43/h2-8,10,12,14,22-23,38,41,44H,9,11,13,15-19H2,1H3,(H,40,45)/t22-,23-/m1/s1.

What are the key properties of (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 665.60 g/mol, XLogP of 5.94, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171816213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).