methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate

C23H14ClF3N8O3 — CID 134609822

IUPACmethyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C23H14ClF3N8O3/c1-38-22(37)17-11-31-35(33-17)20-15(24)8-12(9-29-20)32-21(36)14-10-30-34(19(14)23(25,26)27)18-6-2-5-16-13(18)4-3-7-28-16/h2-11H,1H3,(H,32,36)
InChIKeyFMNZBAKALFAROQ-UHFFFAOYSA-N
MW542.87 g/mol
LogP4.11
Rot. Bonds5

About methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate

methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate (PubChem CID 134609822) has the molecular formula C23H14ClF3N8O3 and a molecular weight of 542.87 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate
PubChem CID134609822
Molecular FormulaC23H14ClF3N8O3
Molecular Weight542.87 g/mol
Exact Mass542.08
IUPAC Namemethyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C23H14ClF3N8O3/c1-38-22(37)17-11-31-35(33-17)20-15(24)8-12(9-29-20)32-21(36)14-10-30-34(19(14)23(25,26)27)18-6-2-5-16-13(18)4-3-7-28-16/h2-11H,1H3,(H,32,36)
InChIKeyFMNZBAKALFAROQ-UHFFFAOYSA-N
XLogP4.11
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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-2-methyl-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609745
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
1-(1-(azetidin-3-yl)isoquinolin-4-yl)-N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609754
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(2-methoxyquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609760
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(1-((N-methylformamido)methyl) isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609761
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
1-(1-(azetidin-2-yl)isoquinolin-4-yl)-N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609789

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate?
The IUPAC name of methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate (CID 134609822) is methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate is COC(=O)c1cnn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)n1.
What is the InChIKey of methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate?
The InChIKey is FMNZBAKALFAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N8O3/c1-38-22(37)17-11-31-35(33-17)20-15(24)8-12(9-29-20)32-21(36)14-10-30-34(19(14)23(25,26)27)18-6-2-5-16-13(18)4-3-7-28-16/h2-11H,1H3,(H,32,36).
What are the key properties of methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate?
methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate has a molecular weight of 542.87 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]triazole-4-carboxylate is sourced from PubChem (CID 134609822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).