2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid

C23H14ClF3N8O3 — CID 134609824

IUPAC2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1nn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)nc1C(=O)O
InChIInChI=1S/C23H14ClF3N8O3/c1-11-18(22(37)38)33-35(32-11)20-15(24)8-12(9-29-20)31-21(36)14-10-30-34(19(14)23(25,26)27)17-6-2-5-16-13(17)4-3-7-28-16/h2-10H,1H3,(H,31,36)(H,37,38)
InChIKeyDTGWUFXRPBTKQD-UHFFFAOYSA-N
MW542.87 g/mol
LogP4.33
Rot. Bonds5

About 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid

2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 134609824) has the molecular formula C23H14ClF3N8O3 and a molecular weight of 542.87 g/mol. Its IUPAC name is 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid
PubChem CID134609824
Molecular FormulaC23H14ClF3N8O3
Molecular Weight542.87 g/mol
Exact Mass542.08
IUPAC Name2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1nn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)nc1C(=O)O
InChIInChI=1S/C23H14ClF3N8O3/c1-11-18(22(37)38)33-35(32-11)20-15(24)8-12(9-29-20)31-21(36)14-10-30-34(19(14)23(25,26)27)17-6-2-5-16-13(17)4-3-7-28-16/h2-10H,1H3,(H,31,36)(H,37,38)
InChIKeyDTGWUFXRPBTKQD-UHFFFAOYSA-N
XLogP4.33
TPSA140.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.87
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid (CID 134609824) is 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid is Cc1nn(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2Cl)nc1C(=O)O.
What is the InChIKey of 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is DTGWUFXRPBTKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N8O3/c1-11-18(22(37)38)33-35(32-11)20-15(24)8-12(9-29-20)31-21(36)14-10-30-34(19(14)23(25,26)27)17-6-2-5-16-13(17)4-3-7-28-16/h2-10H,1H3,(H,31,36)(H,37,38).
What are the key properties of 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid?
2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 542.87 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 134609824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).