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

C33H36Cl2FN7O3 — CID 171816107

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

(5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one (PubChem CID 171816107) has the molecular formula C33H36Cl2FN7O3 and a molecular weight of 668.60 g/mol. Its IUPAC name is (5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171816107
• Molecular Formula: C33H36Cl2FN7O3
• Molecular Weight: 668.60 g/mol
• Exact Mass: 667.22
• IUPAC Name: (5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNCCO)c4F)c3Cl)c2Cl)ccc1CCCNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C33H36Cl2FN7O3/c1-46-33-20(4-3-13-37-19-22-8-10-27(45)41-22)7-9-25(43-33)23-12-15-39-31(29(23)35)24-5-2-6-26(28(24)34)42-32-30(36)21(11-14-40-32)18-38-16-17-44/h2,5-7,9,11-12,14-15,22,37-38,44H,3-4,8,10,13,16-19H2,1H3,(H,40,42)(H,41,45)/t22-/m1/s1
• InChIKey: MJSFFMUNZDVDRU-JOCHJYFZSA-N
• XLogP: 5.29
• TPSA: 133.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.60
LogP ≤ 5	5.29
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-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one (CID 171816107) is (5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNCCO)c4F)c3Cl)c2Cl)ccc1CCCNC[C@H]1CCC(=O)N1.

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

The InChIKey is MJSFFMUNZDVDRU-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H36Cl2FN7O3/c1-46-33-20(4-3-13-37-19-22-8-10-27(45)41-22)7-9-25(43-33)23-12-15-39-31(29(23)35)24-5-2-6-26(28(24)34)42-32-30(36)21(11-14-40-32)18-38-16-17-44/h2,5-7,9,11-12,14-15,22,37-38,44H,3-4,8,10,13,16-19H2,1H3,(H,40,42)(H,41,45)/t22-/m1/s1.

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

(5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one has a molecular weight of 668.60 g/mol, XLogP of 5.29, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171816107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).