1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H24F4N8O — CID 10120490

IUPAC1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nc(N)n[nH]3)c2)c(F)c1
InChIInChI=1S/C28H24F4N8O/c1-39(2)15-18-6-3-4-9-20(18)16-10-11-22(21(29)13-16)34-26(41)23-14-24(28(30,31)32)38-40(23)19-8-5-7-17(12-19)25-35-27(33)37-36-25/h3-14H,15H2,1-2H3,(H,34,41)(H3,33,35,36,37)
InChIKeyIBFVZSPDQKZSRM-UHFFFAOYSA-N
MW564.55 g/mol
LogP5.38
Rot. Bonds7

About 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10120490) has the molecular formula C28H24F4N8O and a molecular weight of 564.55 g/mol. Its IUPAC name is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10120490
Molecular FormulaC28H24F4N8O
Molecular Weight564.55 g/mol
Exact Mass564.20
IUPAC Name1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nc(N)n[nH]3)c2)c(F)c1
InChIInChI=1S/C28H24F4N8O/c1-39(2)15-18-6-3-4-9-20(18)16-10-11-22(21(29)13-16)34-26(41)23-14-24(28(30,31)32)38-40(23)19-8-5-7-17(12-19)25-35-27(33)37-36-25/h3-14H,15H2,1-2H3,(H,34,41)(H3,33,35,36,37)
InChIKeyIBFVZSPDQKZSRM-UHFFFAOYSA-N
XLogP5.38
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide
CID 9803558
1-(3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl)-N-(3-fluoro-2''-(methylsulfonyl)biphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10121121
N-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-(3-fluoronaphthalen-2-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 20595247
[3-(5-(3-[(Dimethylamino)methyl](1H-1,2,4-triazol-5-YL))(1H-indazol-3-YL))phenyl]-N-(4-fluorophenyl)carboxamide
CID 20789070
2-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 21366562
2-(3-fluoronaphthalen-2-yl)-N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 21366563
N-[4-[2-(aminomethyl)imidazol-1-yl]-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide
CID 44274072
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 139360881
N-benzyl-5-butyl-N-methyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 76315366
5-butyl-N-methyl-N-phenyl-4-[[4-[[2-(2H-tetrazol-5-yl)benzoyl]amino]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 76322687
3-Phenyl-N-(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)-1H-pyrazole-5-carboxamide
CID 91889052
3-Phenyl-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)-1H-pyrazole-5-carboxamide
CID 91889112

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10120490) is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nc(N)n[nH]3)c2)c(F)c1.
What is the InChIKey of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IBFVZSPDQKZSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N8O/c1-39(2)15-18-6-3-4-9-20(18)16-10-11-22(21(29)13-16)34-26(41)23-14-24(28(30,31)32)38-40(23)19-8-5-7-17(12-19)25-35-27(33)37-36-25/h3-14H,15H2,1-2H3,(H,34,41)(H3,33,35,36,37).
What are the key properties of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 564.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[4-[2-[(dimethylamino)methyl]phenyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10120490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).