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

C36H33ClF3N5O3 — CID 169265015

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

6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide (PubChem CID 169265015) has the molecular formula C36H33ClF3N5O3 and a molecular weight of 676.14 g/mol. Its IUPAC name is 6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide
• PubChem CID: 169265015
• Molecular Formula: C36H33ClF3N5O3
• Molecular Weight: 676.14 g/mol
• Exact Mass: 675.22
• IUPAC Name: 6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide
• SMILES: COc1cc(C(=O)NCC(c2ccccc2)c2cc(C(=O)NC3(C)CC3)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/C2CC2)c1N
• InChI: InChI=1S/C36H33ClF3N5O3/c1-36(10-11-36)45-35(47)24-15-29(44-33(31(24)40)23-14-26(37)28(39)16-27(23)38)25(19-6-4-3-5-7-19)18-43-34(46)20-12-21(17-42-22-8-9-22)32(41)30(13-20)48-2/h3-7,12-17,22,25H,8-11,18,41H2,1-2H3,(H,43,46)(H,45,47)/b42-17+
• InChIKey: BXDMKYAYSLTOPO-OLUOZRNISA-N
• XLogP: 6.84
• TPSA: 118.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.14
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide?

The IUPAC name of 6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide (CID 169265015) is 6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide.

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

The canonical SMILES for 6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide is COc1cc(C(=O)NCC(c2ccccc2)c2cc(C(=O)NC3(C)CC3)c(F)c(-c3cc(Cl)c(F)cc3F)n2)cc(/C=N/C2CC2)c1N.

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

The InChIKey is BXDMKYAYSLTOPO-OLUOZRNISA-N. The full InChI is InChI=1S/C36H33ClF3N5O3/c1-36(10-11-36)45-35(47)24-15-29(44-33(31(24)40)23-14-26(37)28(39)16-27(23)38)25(19-6-4-3-5-7-19)18-43-34(46)20-12-21(17-42-22-8-9-22)32(41)30(13-20)48-2/h3-7,12-17,22,25H,8-11,18,41H2,1-2H3,(H,43,46)(H,45,47)/b42-17+.

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

6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide has a molecular weight of 676.14 g/mol, XLogP of 6.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoro-N-(1-methylcyclopropyl)pyridine-4-carboxamide is sourced from PubChem (CID 169265015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).