(3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C33H27Cl2F4N5O5 — CID 176826493

About (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 176826493) has the molecular formula C33H27Cl2F4N5O5 and a molecular weight of 720.51 g/mol. Its IUPAC name is (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 176826493
• Molecular Formula: C33H27Cl2F4N5O5
• Molecular Weight: 720.51 g/mol
• Exact Mass: 719.13
• IUPAC Name: (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC[C@@](O)(c2cccc(F)c2)c2cc3c(c(-c4ccc(F)c(Cl)c4Cl)n2)OC[C@]3(C)C(N)=O)cc(/C=N/C(F)F)c1N
• InChI: InChI=1S/C33H27Cl2F4N5O5/c1-32(30(41)46)14-49-28-20(32)11-23(44-27(28)19-6-7-21(37)25(35)24(19)34)33(47,17-4-3-5-18(36)10-17)13-43-29(45)15-8-16(12-42-31(38)39)26(40)22(9-15)48-2/h3-12,31,47H,13-14,40H2,1-2H3,(H2,41,46)(H,43,45)/b42-12+/t32-,33+/m0/s1
• InChIKey: YGZJENYBIOFCNG-UNCUANOMSA-N
• XLogP: 5.37
• TPSA: 162.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 176826493) is (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2cccc(F)c2)c2cc3c(c(-c4ccc(F)c(Cl)c4Cl)n2)OC[C@]3(C)C(N)=O)cc(/C=N/C(F)F)c1N.

What is the InChIKey of (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is YGZJENYBIOFCNG-UNCUANOMSA-N. The full InChI is InChI=1S/C33H27Cl2F4N5O5/c1-32(30(41)46)14-49-28-20(32)11-23(44-27(28)19-6-7-21(37)25(35)24(19)34)33(47,17-4-3-5-18(36)10-17)13-43-29(45)15-8-16(12-42-31(38)39)26(40)22(9-15)48-2/h3-12,31,47H,13-14,40H2,1-2H3,(H2,41,46)(H,43,45)/b42-12+/t32-,33+/m0/s1.

What are the key properties of (3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-5-[(1S)-2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 720.51 g/mol, XLogP of 5.37, 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)-difluoromethyliminomethyl]-5-methoxybenzoyl]amino]-1-(3-fluorophenyl)-1-hydroxyethyl]-7-(2,3-dichloro-4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 176826493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).