6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide

C33H29ClF3N5O4 — CID 169264848

About 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide

6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide (PubChem CID 169264848) has the molecular formula C33H29ClF3N5O4 and a molecular weight of 652.07 g/mol. Its IUPAC name is 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide
• PubChem CID: 169264848
• Molecular Formula: C33H29ClF3N5O4
• Molecular Weight: 652.07 g/mol
• Exact Mass: 651.19
• IUPAC Name: 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide
• SMILES: CNC(=O)c1cc([C@@](O)(CNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)c2ccccc2)nc(-c2cc(Cl)c(F)cc2F)c1F
• InChI: InChI=1S/C33H29ClF3N5O4/c1-39-32(44)22-13-27(42-30(28(22)37)21-12-23(34)25(36)14-24(21)35)33(45,19-6-4-3-5-7-19)16-41-31(43)17-10-18(15-40-20-8-9-20)29(38)26(11-17)46-2/h3-7,10-15,20,45H,8-9,16,38H2,1-2H3,(H,39,44)(H,41,43)/b40-15+/t33-/m1/s1
• InChIKey: ZZFRNRPPZXTBKM-JKMJKJNTSA-N
• XLogP: 5.02
• TPSA: 138.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.07
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide?

The IUPAC name of 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide (CID 169264848) is 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide.

What is the SMILES notation for 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide?

The canonical SMILES for 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide is CNC(=O)c1cc([C@@](O)(CNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)c2ccccc2)nc(-c2cc(Cl)c(F)cc2F)c1F.

What is the InChIKey of 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide?

The InChIKey is ZZFRNRPPZXTBKM-JKMJKJNTSA-N. The full InChI is InChI=1S/C33H29ClF3N5O4/c1-39-32(44)22-13-27(42-30(28(22)37)21-12-23(34)25(36)14-24(21)35)33(45,19-6-4-3-5-7-19)16-41-31(43)17-10-18(15-40-20-8-9-20)29(38)26(11-17)46-2/h3-7,10-15,20,45H,8-9,16,38H2,1-2H3,(H,39,44)(H,41,43)/b40-15+/t33-/m1/s1.

What are the key properties of 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide?

6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide has a molecular weight of 652.07 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 169264848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).