1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C32H34F3N5O2 — CID 135323276

About 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 135323276) has the molecular formula C32H34F3N5O2 and a molecular weight of 577.65 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 135323276
• Molecular Formula: C32H34F3N5O2
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.27
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CCCOc1ccc(C(c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)N(C)C2CC2)cc1
• InChI: InChI=1S/C32H34F3N5O2/c1-3-16-42-27-14-10-22(11-15-27)30(39(2)25-12-13-25)23-7-5-8-24(18-23)37-31(41)28-19-29(32(33,34)35)38-40(28)26-9-4-6-21(17-26)20-36/h4-11,14-15,17-19,25,30H,3,12-13,16,20,36H2,1-2H3,(H,37,41)
• InChIKey: VXLVAHZGKPCYJI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 135323276) is 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCCOc1ccc(C(c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)N(C)C2CC2)cc1.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is VXLVAHZGKPCYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O2/c1-3-16-42-27-14-10-22(11-15-27)30(39(2)25-12-13-25)23-7-5-8-24(18-23)37-31(41)28-19-29(32(33,34)35)38-40(28)26-9-4-6-21(17-26)20-36/h4-11,14-15,17-19,25,30H,3,12-13,16,20,36H2,1-2H3,(H,37,41).

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-(4-propoxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 135323276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).