2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide

C23H14ClF3N8O2 — CID 134610271

IUPAC2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C23H14ClF3N8O2/c24-15-9-12(6-7-19(15)35-31-11-17(33-35)21(28)36)32-22(37)14-10-30-34(20(14)23(25,26)27)18-5-1-4-16-13(18)3-2-8-29-16/h1-11H,(H2,28,36)(H,32,37)
InChIKeyKULDROGAOVDBRU-UHFFFAOYSA-N
MW526.87 g/mol
LogP4.02
Rot. Bonds5

About 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide

2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide (PubChem CID 134610271) has the molecular formula C23H14ClF3N8O2 and a molecular weight of 526.87 g/mol. Its IUPAC name is 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide
PubChem CID134610271
Molecular FormulaC23H14ClF3N8O2
Molecular Weight526.87 g/mol
Exact Mass526.09
IUPAC Name2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C23H14ClF3N8O2/c24-15-9-12(6-7-19(15)35-31-11-17(33-35)21(28)36)32-22(37)14-10-30-34(20(14)23(25,26)27)18-5-1-4-16-13(18)3-2-8-29-16/h1-11H,(H2,28,36)(H,32,37)
InChIKeyKULDROGAOVDBRU-UHFFFAOYSA-N
XLogP4.02
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.87
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4-(7-chloroquinolin-4-yl)piperazino)(1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methanone
CID 2823699
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 131677170
N-(5-chloro-6-(4-methyl-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609734
N-(5-chloro-6-(4-methyl-1H-1,2,3-triazol-1-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609743
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-fluoro-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609746
N-(5-chloro-6-(4-((dimethylamino)methyl)-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609751
N-(5-chloro-6-(5-((dimethylamino)methyl)-1H-1,2,3-triazol-1-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609778
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(8-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609782
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609792
N-(4-(4-(aminomethyl)-1H-pyrazol-1-yl)-3-methylphenyl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609795
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609797
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609809

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide?
The IUPAC name of 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide (CID 134610271) is 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide?
The canonical SMILES for 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide is NC(=O)c1cnn(-c2ccc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide?
The InChIKey is KULDROGAOVDBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N8O2/c24-15-9-12(6-7-19(15)35-31-11-17(33-35)21(28)36)32-22(37)14-10-30-34(20(14)23(25,26)27)18-5-1-4-16-13(18)3-2-8-29-16/h1-11H,(H2,28,36)(H,32,37).
What are the key properties of 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide?
2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide has a molecular weight of 526.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 134610271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).