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

C32H32Cl3FN6O3 — CID 171816066

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

(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171816066) has the molecular formula C32H32Cl3FN6O3 and a molecular weight of 674.00 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171816066
• Molecular Formula: C32H32Cl3FN6O3
• Molecular Weight: 674.00 g/mol
• Exact Mass: 672.16
• IUPAC Name: (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4cc(Cl)cc(CNCCO)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C32H32Cl3FN6O3/c1-45-32-18(15-38-17-21-6-8-27(44)40-21)5-7-24(42-32)22-9-10-39-31(29(22)35)23-3-2-4-25(28(23)34)41-26-14-20(33)13-19(30(26)36)16-37-11-12-43/h2-5,7,9-10,13-14,21,37-38,41,43H,6,8,11-12,15-17H2,1H3,(H,40,44)/t21-/m0/s1
• InChIKey: XHPZFUGOIKORSH-NRFANRHFSA-N
• XLogP: 6.11
• TPSA: 120.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.00
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171816066) is (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4cc(Cl)cc(CNCCO)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is XHPZFUGOIKORSH-NRFANRHFSA-N. The full InChI is InChI=1S/C32H32Cl3FN6O3/c1-45-32-18(15-38-17-21-6-8-27(44)40-21)5-7-24(42-32)22-9-10-39-31(29(22)35)23-3-2-4-25(28(23)34)41-26-14-20(33)13-19(30(26)36)16-37-11-12-43/h2-5,7,9-10,13-14,21,37-38,41,43H,6,8,11-12,15-17H2,1H3,(H,40,44)/t21-/m0/s1.

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

(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 674.00 g/mol, XLogP of 6.11, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171816066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).