(3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C35H32Cl2FN5O5 — CID 176826482

About (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 176826482) has the molecular formula C35H32Cl2FN5O5 and a molecular weight of 692.58 g/mol. Its IUPAC name is (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 176826482
• Molecular Formula: C35H32Cl2FN5O5
• Molecular Weight: 692.58 g/mol
• Exact Mass: 691.18
• IUPAC Name: (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cccc(Cl)c4Cl)n2)OC[C@]3(C)C(N)=O)cc(/C=N/C2(F)CC2)c1N
• InChI: InChI=1S/C35H32Cl2FN5O5/c1-33(32(40)45)18-48-30-23(33)15-26(43-29(30)22-9-6-10-24(36)27(22)37)35(46,21-7-4-3-5-8-21)17-41-31(44)19-13-20(16-42-34(38)11-12-34)28(39)25(14-19)47-2/h3-10,13-16,46H,11-12,17-18,39H2,1-2H3,(H2,40,45)(H,41,44)/b42-16+/t33-,35+/m0/s1
• InChIKey: ZYPNBEKRHICMOZ-WXXLUWEESA-N
• XLogP: 5.33
• TPSA: 162.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 176826482) is (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2ccccc2)c2cc3c(c(-c4cccc(Cl)c4Cl)n2)OC[C@]3(C)C(N)=O)cc(/C=N/C2(F)CC2)c1N.

What is the InChIKey of (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is ZYPNBEKRHICMOZ-WXXLUWEESA-N. The full InChI is InChI=1S/C35H32Cl2FN5O5/c1-33(32(40)45)18-48-30-23(33)15-26(43-29(30)22-9-6-10-24(36)27(22)37)35(46,21-7-4-3-5-8-21)17-41-31(44)19-13-20(16-42-34(38)11-12-34)28(39)25(14-19)47-2/h3-10,13-16,46H,11-12,17-18,39H2,1-2H3,(H2,40,45)(H,41,44)/b42-16+/t33-,35+/m0/s1.

What are the key properties of (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 692.58 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,3-dichlorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 176826482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).