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

C26H26F3N5O — CID 86290567

IUPACN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)c(C(F)(F)F)n3)ccc2n1
InChIInChI=1S/C26H26F3N5O/c1-15-8-19(11-30)9-16(2)21(15)12-31-25(35)22-14-34(33-24(22)26(27,28)29)13-18-5-7-23-20(10-18)6-4-17(3)32-23/h4-10,14H,11-13,30H2,1-3H3,(H,31,35)
InChIKeyASPQAQDFTSKEAM-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.81
Rot. Bonds6

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

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86290567) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86290567
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)c(C(F)(F)F)n3)ccc2n1
InChIInChI=1S/C26H26F3N5O/c1-15-8-19(11-30)9-16(2)21(15)12-31-25(35)22-14-34(33-24(22)26(27,28)29)13-18-5-7-23-20(10-18)6-4-17(3)32-23/h4-10,14H,11-13,30H2,1-3H3,(H,31,35)
InChIKeyASPQAQDFTSKEAM-UHFFFAOYSA-N
XLogP4.81
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86290567) is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(CN)cc4C)c(C(F)(F)F)n3)ccc2n1.
What is the InChIKey of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ASPQAQDFTSKEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-15-8-19(11-30)9-16(2)21(15)12-31-25(35)22-14-34(33-24(22)26(27,28)29)13-18-5-7-23-20(10-18)6-4-17(3)32-23/h4-10,14H,11-13,30H2,1-3H3,(H,31,35).
What are the key properties of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-methylquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86290567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).