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

C36H34F3N5O6 — CID 176826506

About (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,4-difluoro-5-methoxyphenyl)-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-(2,4-difluoro-5-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 176826506) has the molecular formula C36H34F3N5O6 and a molecular weight of 689.69 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-(2,4-difluoro-5-methoxyphenyl)-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-(2,4-difluoro-5-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 176826506
• Molecular Formula: C36H34F3N5O6
• Molecular Weight: 689.69 g/mol
• Exact Mass: 689.25
• IUPAC Name: (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,4-difluoro-5-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(-c2nc([C@@](O)(CNC(=O)c3cc(/C=N/C4(F)CC4)c(N)c(OC)c3)c3ccccc3)cc3c2OC[C@]3(C)C(N)=O)c(F)cc1F
• InChI: InChI=1S/C36H34F3N5O6/c1-34(33(41)46)18-50-31-23(34)14-28(44-30(31)22-13-26(48-2)25(38)15-24(22)37)36(47,21-7-5-4-6-8-21)17-42-32(45)19-11-20(16-43-35(39)9-10-35)29(40)27(12-19)49-3/h4-8,11-16,47H,9-10,17-18,40H2,1-3H3,(H2,41,46)(H,42,45)/b43-16+/t34-,36+/m0/s1
• InChIKey: BKOAAWXGFXDIHM-UXQJILMBSA-N
• XLogP: 4.31
• 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	689.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(2,4-difluoro-5-methoxyphenyl)-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-(2,4-difluoro-5-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 176826506) is (3R)-5-[(1S)-2-[[4-amino-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,4-difluoro-5-methoxyphenyl)-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-(2,4-difluoro-5-methoxyphenyl)-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-(2,4-difluoro-5-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(-c2nc([C@@](O)(CNC(=O)c3cc(/C=N/C4(F)CC4)c(N)c(OC)c3)c3ccccc3)cc3c2OC[C@]3(C)C(N)=O)c(F)cc1F.

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

The InChIKey is BKOAAWXGFXDIHM-UXQJILMBSA-N. The full InChI is InChI=1S/C36H34F3N5O6/c1-34(33(41)46)18-50-31-23(34)14-28(44-30(31)22-13-26(48-2)25(38)15-24(22)37)36(47,21-7-5-4-6-8-21)17-42-32(45)19-11-20(16-43-35(39)9-10-35)29(40)27(12-19)49-3/h4-8,11-16,47H,9-10,17-18,40H2,1-3H3,(H2,41,46)(H,42,45)/b43-16+/t34-,36+/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-(2,4-difluoro-5-methoxyphenyl)-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-(2,4-difluoro-5-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 689.69 g/mol, XLogP of 4.31, 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-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzoyl]amino]-1-hydroxy-1-phenylethyl]-7-(2,4-difluoro-5-methoxyphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 176826506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).