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

C33H32ClF2N7O5 — CID 176826477

About (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(1-methylimidazol-2-yl)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-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 176826477) has the molecular formula C33H32ClF2N7O5 and a molecular weight of 680.11 g/mol. Its IUPAC name is (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(1-methylimidazol-2-yl)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-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 176826477
• Molecular Formula: C33H32ClF2N7O5
• Molecular Weight: 680.11 g/mol
• Exact Mass: 679.21
• IUPAC Name: (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)c2nccn2C)cc(/C=N/C2CC2)c1N
• InChI: InChI=1S/C33H32ClF2N7O5/c1-32(30(38)45)15-48-28-20(32)11-25(42-27(28)19-10-21(34)23(36)12-22(19)35)33(46,31-39-6-7-43(31)2)14-41-29(44)16-8-17(13-40-18-4-5-18)26(37)24(9-16)47-3/h6-13,18,46H,4-5,14-15,37H2,1-3H3,(H2,38,45)(H,41,44)/b40-13+/t32-,33-/m0/s1
• InChIKey: BDSSOIUHHWNKCF-RCOXEQQCSA-N
• XLogP: 3.39
• TPSA: 179.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.11
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(1-methylimidazol-2-yl)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-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 176826477) is (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(1-methylimidazol-2-yl)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-(1-methylimidazol-2-yl)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-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4cc(Cl)c(F)cc4F)n2)OC[C@]3(C)C(N)=O)c2nccn2C)cc(/C=N/C2CC2)c1N.

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

The InChIKey is BDSSOIUHHWNKCF-RCOXEQQCSA-N. The full InChI is InChI=1S/C33H32ClF2N7O5/c1-32(30(38)45)15-48-28-20(32)11-25(42-27(28)19-10-21(34)23(36)12-22(19)35)33(46,31-39-6-7-43(31)2)14-41-29(44)16-8-17(13-40-18-4-5-18)26(37)24(9-16)47-3/h6-13,18,46H,4-5,14-15,37H2,1-3H3,(H2,38,45)(H,41,44)/b40-13+/t32-,33-/m0/s1.

What are the key properties of (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-hydroxy-1-(1-methylimidazol-2-yl)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-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 680.11 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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-(1-methylimidazol-2-yl)ethyl]-7-(5-chloro-2,4-difluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 176826477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).