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

C25H29F3N6O — CID 86290568

IUPACN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(CN)cc(C)c1CNC(=O)c1cn(Cc2ccnc(N3CCCC3)c2)nc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O/c1-16-9-19(12-29)10-17(2)20(16)13-31-24(35)21-15-34(32-23(21)25(26,27)28)14-18-5-6-30-22(11-18)33-7-3-4-8-33/h5-6,9-11,15H,3-4,7-8,12-14,29H2,1-2H3,(H,31,35)
InChIKeyYWMLIFJICOBECK-UHFFFAOYSA-N
MW486.54 g/mol
LogP3.95
Rot. Bonds7

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

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86290568) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86290568
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(CN)cc(C)c1CNC(=O)c1cn(Cc2ccnc(N3CCCC3)c2)nc1C(F)(F)F
InChIInChI=1S/C25H29F3N6O/c1-16-9-19(12-29)10-17(2)20(16)13-31-24(35)21-15-34(32-23(21)25(26,27)28)14-18-5-6-30-22(11-18)33-7-3-4-8-33/h5-6,9-11,15H,3-4,7-8,12-14,29H2,1-2H3,(H,31,35)
InChIKeyYWMLIFJICOBECK-UHFFFAOYSA-N
XLogP3.95
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 126614088
3,5-dimethyl-4-(methylaminomethyl)aniline;1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 174778043
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrazole-4-carboxamide
CID 90280115
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86342887
2-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 119946403
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86898093
2-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzamide;dihydrochloride
CID 119946399
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 154737151
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86345287
2-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]quinoline-4-carboxamide
CID 36754760
3-bromo-2-hydroxy-5-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzamide
CID 71888974
3-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119841583

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86290568) is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(CN)cc(C)c1CNC(=O)c1cn(Cc2ccnc(N3CCCC3)c2)nc1C(F)(F)F.
What is the InChIKey of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YWMLIFJICOBECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-16-9-19(12-29)10-17(2)20(16)13-31-24(35)21-15-34(32-23(21)25(26,27)28)14-18-5-6-30-22(11-18)33-7-3-4-8-33/h5-6,9-11,15H,3-4,7-8,12-14,29H2,1-2H3,(H,31,35).
What are the key properties of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 3.95, 7 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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86290568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).