4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

C31H29ClF4N4O3 — CID 156809968

About 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide

4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (PubChem CID 156809968) has the molecular formula C31H29ClF4N4O3 and a molecular weight of 617.04 g/mol. Its IUPAC name is 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
• PubChem CID: 156809968
• Molecular Formula: C31H29ClF4N4O3
• Molecular Weight: 617.04 g/mol
• Exact Mass: 616.19
• IUPAC Name: 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NC[C@H](c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3C(F)(F)F)C2CC2)cc(/C=N/C2CC2)c1N
• InChI: InChI=1S/C31H29ClF4N4O3/c1-42-26-10-17(8-18(27(26)37)12-38-19-5-6-19)30(41)39-13-21(15-2-3-15)25-11-20-22(31(34,35)36)14-43-29(20)28(40-25)16-4-7-24(33)23(32)9-16/h4,7-12,15,19,21-22H,2-3,5-6,13-14,37H2,1H3,(H,39,41)/b38-12+/t21-,22?/m0/s1
• InChIKey: RIKGNCSEUVCBAA-WLVFNZKGSA-N
• XLogP: 6.68
• TPSA: 98.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.04
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?

The IUPAC name of 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide (CID 156809968) is 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide.

What is the SMILES notation for 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?

The canonical SMILES for 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is COc1cc(C(=O)NC[C@H](c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3C(F)(F)F)C2CC2)cc(/C=N/C2CC2)c1N.

What is the InChIKey of 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?

The InChIKey is RIKGNCSEUVCBAA-WLVFNZKGSA-N. The full InChI is InChI=1S/C31H29ClF4N4O3/c1-42-26-10-17(8-18(27(26)37)12-38-19-5-6-19)30(41)39-13-21(15-2-3-15)25-11-20-22(31(34,35)36)14-43-29(20)28(40-25)16-4-7-24(33)23(32)9-16/h4,7-12,15,19,21-22H,2-3,5-6,13-14,37H2,1H3,(H,39,41)/b38-12+/t21-,22?/m0/s1.

What are the key properties of 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide?

4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide has a molecular weight of 617.04 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(2R)-2-[7-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide is sourced from PubChem (CID 156809968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).