N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C27H29F3N6O — CID 86290529

About N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86290529) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 86290529
• Molecular Formula: C27H29F3N6O
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.24
• IUPAC Name: N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)c(C(F)(F)F)n3)cc2)c1
• InChI: InChI=1S/C27H29F3N6O/c1-17-11-33-35(13-17)14-20-4-6-21(7-5-20)15-36-16-24(25(34-36)27(28,29)30)26(37)32-12-23-18(2)8-22(10-31)9-19(23)3/h4-9,11,13,16H,10,12,14-15,31H2,1-3H3,(H,32,37)
• InChIKey: KODUDZPOXFRWEI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 90.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86290529) is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)c(C(F)(F)F)n3)cc2)c1.

What is the InChIKey of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is KODUDZPOXFRWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-17-11-33-35(13-17)14-20-4-6-21(7-5-20)15-36-16-24(25(34-36)27(28,29)30)26(37)32-12-23-18(2)8-22(10-31)9-19(23)3/h4-9,11,13,16H,10,12,14-15,31H2,1-3H3,(H,32,37).

What are the key properties of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86290529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).