4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide

C31H35F3N4O4 — CID 164910561

About 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide

4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide (PubChem CID 164910561) has the molecular formula C31H35F3N4O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide
• PubChem CID: 164910561
• Molecular Formula: C31H35F3N4O4
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.26
• IUPAC Name: 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(CCO)c2cc(C(C)C)c(OC)c(-c3cc(F)c(F)c(F)c3)n2)cc(/C=N/C2CC2)c1N
• InChI: InChI=1S/C31H35F3N4O4/c1-16(2)22-13-25(38-29(30(22)42-4)18-10-23(32)27(34)24(33)11-18)17(7-8-39)14-37-31(40)19-9-20(15-36-21-5-6-21)28(35)26(12-19)41-3/h9-13,15-17,21,39H,5-8,14,35H2,1-4H3,(H,37,40)/b36-15+
• InChIKey: JXSWCONSECPXDV-IRWBXMRWSA-N
• XLogP: 5.37
• TPSA: 119.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide?

The IUPAC name of 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide (CID 164910561) is 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide.

What is the SMILES notation for 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide?

The canonical SMILES for 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(CCO)c2cc(C(C)C)c(OC)c(-c3cc(F)c(F)c(F)c3)n2)cc(/C=N/C2CC2)c1N.

What is the InChIKey of 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide?

The InChIKey is JXSWCONSECPXDV-IRWBXMRWSA-N. The full InChI is InChI=1S/C31H35F3N4O4/c1-16(2)22-13-25(38-29(30(22)42-4)18-10-23(32)27(34)24(33)11-18)17(7-8-39)14-37-31(40)19-9-20(15-36-21-5-6-21)28(35)26(12-19)41-3/h9-13,15-17,21,39H,5-8,14,35H2,1-4H3,(H,37,40)/b36-15+.

What are the key properties of 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide?

4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide has a molecular weight of 584.64 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(cyclopropyliminomethyl)-N-[4-hydroxy-2-[5-methoxy-4-propan-2-yl-6-(3,4,5-trifluorophenyl)-2-pyridinyl]butyl]-5-methoxybenzamide is sourced from PubChem (CID 164910561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).