(3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

C33H34F3N5O4 — CID 169241013

About (3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide

(3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 169241013) has the molecular formula C33H34F3N5O4 and a molecular weight of 621.66 g/mol. Its IUPAC name is (3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• PubChem CID: 169241013
• Molecular Formula: C33H34F3N5O4
• Molecular Weight: 621.66 g/mol
• Exact Mass: 621.26
• IUPAC Name: (3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
• SMILES: COc1cc(C(=O)NCC(c2cc3c(c(-c4cccc(C5CC5)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc(/C=N/C2CC2)c1N
• InChI: InChI=1S/C33H34F3N5O4/c1-32(31(38)43)16-45-29-23(32)13-25(41-28(29)19-5-3-4-18(10-19)17-6-7-17)24(33(34,35)36)15-40-30(42)20-11-21(14-39-22-8-9-22)27(37)26(12-20)44-2/h3-5,10-14,17,22,24H,6-9,15-16,37H2,1-2H3,(H2,38,43)(H,40,42)/b39-14+/t24?,32-/m0/s1
• InChIKey: UKHSAKLQIFYOCP-AWPLGVKASA-N
• XLogP: 5.01
• TPSA: 141.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide (CID 169241013) is (3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for (3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NCC(c2cc3c(c(-c4cccc(C5CC5)c4)n2)OC[C@]3(C)C(N)=O)C(F)(F)F)cc(/C=N/C2CC2)c1N.

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

The InChIKey is UKHSAKLQIFYOCP-AWPLGVKASA-N. The full InChI is InChI=1S/C33H34F3N5O4/c1-32(31(38)43)16-45-29-23(32)13-25(41-28(29)19-5-3-4-18(10-19)17-6-7-17)24(33(34,35)36)15-40-30(42)20-11-21(14-39-22-8-9-22)27(37)26(12-20)44-2/h3-5,10-14,17,22,24H,6-9,15-16,37H2,1-2H3,(H2,38,43)(H,40,42)/b39-14+/t24?,32-/m0/s1.

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

(3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 621.66 g/mol, XLogP of 5.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[3-[[4-amino-3-(cyclopropyliminomethyl)-5-methoxybenzoyl]amino]-1,1,1-trifluoropropan-2-yl]-7-(3-cyclopropylphenyl)-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 169241013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).