(5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C33H35ClF2N6O3 — CID 171815420

About (5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815420) has the molecular formula C33H35ClF2N6O3 and a molecular weight of 637.13 g/mol. Its IUPAC name is (5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171815420
• Molecular Formula: C33H35ClF2N6O3
• Molecular Weight: 637.13 g/mol
• Exact Mass: 636.24
• IUPAC Name: (5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(-c2nccc(-c3cccc(Nc4nccc(CNCCO)c4F)c3C)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C33H35ClF2N6O3/c1-19-23(4-3-5-27(19)42-33-31(36)20(8-10-40-33)16-37-12-13-43)24-9-11-39-32(30(24)34)21-14-26(35)25(28(15-21)45-2)18-38-17-22-6-7-29(44)41-22/h3-5,8-11,14-15,22,37-38,43H,6-7,12-13,16-18H2,1-2H3,(H,40,42)(H,41,44)/t22-/m0/s1
• InChIKey: UKBIREAREWYMII-QFIPXVFZSA-N
• XLogP: 5.25
• 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	637.13
LogP ≤ 5	5.25
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-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 171815420) is (5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(Nc4nccc(CNCCO)c4F)c3C)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is UKBIREAREWYMII-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H35ClF2N6O3/c1-19-23(4-3-5-27(19)42-33-31(36)20(8-10-40-33)16-37-12-13-43)24-9-11-39-32(30(24)34)21-14-26(35)25(28(15-21)45-2)18-38-17-22-6-7-29(44)41-22/h3-5,8-11,14-15,22,37-38,43H,6-7,12-13,16-18H2,1-2H3,(H,40,42)(H,41,44)/t22-/m0/s1.

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

(5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 637.13 g/mol, XLogP of 5.25, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).