(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide

C34H34F3N5O5 — CID 164911127

About (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 164911127) has the molecular formula C34H34F3N5O5 and a molecular weight of 649.67 g/mol. Its IUPAC name is (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 164911127
• Molecular Formula: C34H34F3N5O5
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.25
• IUPAC Name: (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NC[C@@](O)(C2=CC2)c2cc3c(c(-c4cc(C(F)(F)F)ccc4C)n2)OC[C@]3(C)C(N)=O)cc(/C=N/C2CC2)c1N
• InChI: InChI=1S/C34H34F3N5O5/c1-17-4-5-21(34(35,36)37)12-23(17)28-29-24(32(2,16-47-29)31(39)44)13-26(42-28)33(45,20-6-7-20)15-41-30(43)18-10-19(14-40-22-8-9-22)27(38)25(11-18)46-3/h4-6,10-14,22,45H,7-9,15-16,38H2,1-3H3,(H2,39,44)(H,41,43)/b40-14+/t32-,33+/m0/s1
• InChIKey: ICAVLMYLEULNAK-ZPTNJYIQSA-N
• XLogP: 4.33
• TPSA: 162.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	4.33
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide?

The IUPAC name of (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide (CID 164911127) is (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-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-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NC[C@@](O)(C2=CC2)c2cc3c(c(-c4cc(C(F)(F)F)ccc4C)n2)OC[C@]3(C)C(N)=O)cc(/C=N/C2CC2)c1N.

What is the InChIKey of (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide?

The InChIKey is ICAVLMYLEULNAK-ZPTNJYIQSA-N. The full InChI is InChI=1S/C34H34F3N5O5/c1-17-4-5-21(34(35,36)37)12-23(17)28-29-24(32(2,16-47-29)31(39)44)13-26(42-28)33(45,20-6-7-20)15-41-30(43)18-10-19(14-40-22-8-9-22)27(38)25(11-18)46-3/h4-6,10-14,22,45H,7-9,15-16,38H2,1-3H3,(H2,39,44)(H,41,43)/b40-14+/t32-,33+/m0/s1.

What are the key properties of (3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide?

(3R)-5-[(1S)-2-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 649.67 g/mol, XLogP of 4.33, 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-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1-(cyclopropen-1-yl)-1-hydroxyethyl]-3-methyl-7-[2-methyl-5-(trifluoromethyl)phenyl]-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164911127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).