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

C34H34Cl2F2N8O3 — CID 171815444

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

(5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815444) has the molecular formula C34H34Cl2F2N8O3 and a molecular weight of 711.60 g/mol. Its IUPAC name is (5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171815444
• Molecular Formula: C34H34Cl2F2N8O3
• Molecular Weight: 711.60 g/mol
• Exact Mass: 710.21
• IUPAC Name: (5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC[C@H]5CCC(=O)N5)c4F)c3Cl)c2Cl)cc(F)c1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C34H34Cl2F2N8O3/c1-49-34-23(17-40-16-20-6-8-28(48)44-20)24(37)13-26(46-34)21-10-12-41-32(30(21)36)22-3-2-4-25(29(22)35)45-33-31(38)18(9-11-42-33)14-39-15-19-5-7-27(47)43-19/h2-4,9-13,19-20,39-40H,5-8,14-17H2,1H3,(H,42,45)(H,43,47)(H,44,48)/t19-,20-/m1/s1
• InChIKey: NEAZETYDWIIQNE-WOJBJXKFSA-N
• XLogP: 5.28
• TPSA: 142.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171815444) is (5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC[C@H]5CCC(=O)N5)c4F)c3Cl)c2Cl)cc(F)c1CNC[C@H]1CCC(=O)N1.

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

The InChIKey is NEAZETYDWIIQNE-WOJBJXKFSA-N. The full InChI is InChI=1S/C34H34Cl2F2N8O3/c1-49-34-23(17-40-16-20-6-8-28(48)44-20)24(37)13-26(46-34)21-10-12-41-32(30(21)36)22-3-2-4-25(29(22)35)45-33-31(38)18(9-11-42-33)14-39-15-19-5-7-27(47)43-19/h2-4,9-13,19-20,39-40H,5-8,14-17H2,1H3,(H,42,45)(H,43,47)(H,44,48)/t19-,20-/m1/s1.

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

(5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 711.60 g/mol, XLogP of 5.28, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).