1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H26F4N6O — CID 175773771

About 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 175773771) has the molecular formula C30H26F4N6O and a molecular weight of 562.57 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 175773771
• Molecular Formula: C30H26F4N6O
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.21
• IUPAC Name: 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CN(C1CC1)[C@H](c1ccc(C#N)cc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1
• InChI: InChI=1S/C30H26F4N6O/c1-39(22-10-11-22)28(20-7-5-18(16-35)6-8-20)21-9-12-24(31)25(14-21)37-29(41)26-15-27(30(32,33)34)38-40(26)23-4-2-3-19(13-23)17-36/h2-9,12-15,22,28H,10-11,17,36H2,1H3,(H,37,41)/t28-/m1/s1
• InChIKey: BZIYYSLZWQNWBF-MUUNZHRXSA-N
• XLogP: 5.80
• TPSA: 99.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 175773771) is 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C1CC1)[C@H](c1ccc(C#N)cc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c1.

What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is BZIYYSLZWQNWBF-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H26F4N6O/c1-39(22-10-11-22)28(20-7-5-18(16-35)6-8-20)21-9-12-24(31)25(14-21)37-29(41)26-15-27(30(32,33)34)38-40(26)23-4-2-3-19(13-23)17-36/h2-9,12-15,22,28H,10-11,17,36H2,1H3,(H,37,41)/t28-/m1/s1.

What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 562.57 g/mol, XLogP of 5.80, 8 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-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 175773771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).