N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C26H26F4N6O — CID 86290530

IUPACN-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)c(F)c4C)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C26H26F4N6O/c1-16-10-33-35(12-16)13-18-3-5-19(6-4-18)14-36-15-22(24(34-36)26(28,29)30)25(37)32-11-21-8-7-20(9-31)23(27)17(21)2/h3-8,10,12,15H,9,11,13-14,31H2,1-2H3,(H,32,37)
InChIKeyPKZHZUNPMZRBCV-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.34
Rot. Bonds8

About N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86290530) has the molecular formula C26H26F4N6O and a molecular weight of 514.53 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86290530
Molecular FormulaC26H26F4N6O
Molecular Weight514.53 g/mol
Exact Mass514.21
IUPAC NameN-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)c(F)c4C)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C26H26F4N6O/c1-16-10-33-35(12-16)13-18-3-5-19(6-4-18)14-36-15-22(24(34-36)26(28,29)30)25(37)32-11-21-8-7-20(9-31)23(27)17(21)2/h3-8,10,12,15H,9,11,13-14,31H2,1-2H3,(H,32,37)
InChIKeyPKZHZUNPMZRBCV-UHFFFAOYSA-N
XLogP4.34
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Fluxapyroxad
CID 16095400
1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 33948385
US9670157, 85 1-[4-(4-Methyl-pyrazol-1-ylmethyl)-benzyl]-1H-pyrazole-4-carboxylic acid 4-aminomethyl-benzylamide
CID 86290349
US9670157, 96 2,5-Dimethyl-1-[4-(4-methyl-pyrazol-1-ylmethyl)-benzyl]-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 86290636
US9670157, 118 1-[4-(4-Methyl-pyrazol-1-ylmethyl)-benzyl]-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-2,6-dimethyl-benzylamide
CID 86290529
2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-N-(5-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393478
US10844044, Example 337
CID 146455937
US10844044, Example 341
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US10844044, Example 198
CID 146456423
1-(2-Cyano-ethyl)-3-naphthalen-2-yl-1H-pyrazole-4-carboxylic acid dimethylamide
CID 6483962
1-(4-fluorophenyl)-3-(4-methylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-4-carboxamide
CID 25163585
1-(4-fluorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 37664972

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86290530) is N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(CN)c(F)c4C)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PKZHZUNPMZRBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O/c1-16-10-33-35(12-16)13-18-3-5-19(6-4-18)14-36-15-22(24(34-36)26(28,29)30)25(37)32-11-21-8-7-20(9-31)23(27)17(21)2/h3-8,10,12,15H,9,11,13-14,31H2,1-2H3,(H,32,37).
What are the key properties of N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 514.53 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-3-fluoro-2-methylphenyl]methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86290530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).