(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C36H34ClF2N5O6 — CID 169233954

About (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 169233954) has the molecular formula C36H34ClF2N5O6 and a molecular weight of 706.15 g/mol. Its IUPAC name is (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 169233954
• Molecular Formula: C36H34ClF2N5O6
• Molecular Weight: 706.15 g/mol
• Exact Mass: 705.22
• IUPAC Name: (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cccc([C@](O)(CNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)c1
• InChI: InChI=1S/C36H34ClF2N5O6/c1-35(34(41)46)17-50-32-24(35)13-29(44-31(32)23-12-25(37)27(39)14-26(23)38)36(47,20-5-4-6-22(11-20)48-2)16-43-33(45)18-9-19(15-42-21-7-8-21)30(40)28(10-18)49-3/h4-6,9-15,21,47H,7-8,16-17,40H2,1-3H3,(H2,41,46)(H,43,45)/b42-15+/t35-,36+/m0/s1
• InChIKey: MYNMXMWGECGFAS-IAJUIYLHSA-N
• XLogP: 4.66
• TPSA: 171.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.15
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 169233954) is (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cccc([C@](O)(CNC(=O)c2cc(/C=N/C3CC3)c(N)c(OC)c2)c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)c1.

What is the InChIKey of (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is MYNMXMWGECGFAS-IAJUIYLHSA-N. The full InChI is InChI=1S/C36H34ClF2N5O6/c1-35(34(41)46)17-50-32-24(35)13-29(44-31(32)23-12-25(37)27(39)14-26(23)38)36(47,20-5-4-6-22(11-20)48-2)16-43-33(45)18-9-19(15-42-21-7-8-21)30(40)28(10-18)49-3/h4-6,9-15,21,47H,7-8,16-17,40H2,1-3H3,(H2,41,46)(H,43,45)/b42-15+/t35-,36+/m0/s1.

What are the key properties of (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 706.15 g/mol, XLogP of 4.66, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(3-methoxyphenyl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 169233954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).