N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H11ClF4N8O — CID 134609828

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3ncc(F)cc23)c1C(F)(F)F
InChIInChI=1S/C21H11ClF4N8O/c22-15-7-12(9-28-19(15)34-29-4-5-30-34)32-20(35)14-10-31-33(18(14)21(24,25)26)17-3-1-2-16-13(17)6-11(23)8-27-16/h1-10H,(H,32,35)
InChIKeyZXJYPDOYKOTMCG-UHFFFAOYSA-N
MW502.82 g/mol
LogP4.46
Rot. Bonds4

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609828) has the molecular formula C21H11ClF4N8O and a molecular weight of 502.82 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609828
Molecular FormulaC21H11ClF4N8O
Molecular Weight502.82 g/mol
Exact Mass502.07
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3ncc(F)cc23)c1C(F)(F)F
InChIInChI=1S/C21H11ClF4N8O/c22-15-7-12(9-28-19(15)34-29-4-5-30-34)32-20(35)14-10-31-33(18(14)21(24,25)26)17-3-1-2-16-13(17)6-11(23)8-27-16/h1-10H,(H,32,35)
InChIKeyZXJYPDOYKOTMCG-UHFFFAOYSA-N
XLogP4.46
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609828) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3ncc(F)cc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZXJYPDOYKOTMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N8O/c22-15-7-12(9-28-19(15)34-29-4-5-30-34)32-20(35)14-10-31-33(18(14)21(24,25)26)17-3-1-2-16-13(17)6-11(23)8-27-16/h1-10H,(H,32,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 502.82 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).