1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C29H27F4N5O2 — CID 118356067

About 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118356067) has the molecular formula C29H27F4N5O2 and a molecular weight of 553.56 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 118356067
• Molecular Formula: C29H27F4N5O2
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.21
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccn3)ccc2F)c1
• InChI: InChI=1S/C29H27F4N5O2/c30-22-10-9-20(28(40,12-11-18-7-8-18)25-6-1-2-13-35-25)15-23(22)36-27(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-6,9-10,13-16,18,40H,7-8,11-12,17,34H2,(H,36,39)
• InChIKey: XXMBQXWQIGCREG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 106.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118356067) is 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(O)(CCC3CC3)c3ccccn3)ccc2F)c1.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is XXMBQXWQIGCREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O2/c30-22-10-9-20(28(40,12-11-18-7-8-18)25-6-1-2-13-35-25)15-23(22)36-27(39)24-16-26(29(31,32)33)37-38(24)21-5-3-4-19(14-21)17-34/h1-6,9-10,13-16,18,40H,7-8,11-12,17,34H2,(H,36,39).

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 553.56 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-N-[5-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118356067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).