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

C22H14ClF3N8O2 — CID 134609755

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C22H14ClF3N8O2/c1-32-11-17(13-4-2-3-5-14(13)21(32)36)33-18(22(24,25)26)15(10-30-33)20(35)31-12-8-16(23)19(27-9-12)34-28-6-7-29-34/h2-11H,1H3,(H,31,35)
InChIKeyKORUPIMXDFXLLM-UHFFFAOYSA-N
MW514.86 g/mol
LogP3.62
Rot. Bonds4

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609755) has the molecular formula C22H14ClF3N8O2 and a molecular weight of 514.86 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609755
Molecular FormulaC22H14ClF3N8O2
Molecular Weight514.86 g/mol
Exact Mass514.09
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C22H14ClF3N8O2/c1-32-11-17(13-4-2-3-5-14(13)21(32)36)33-18(22(24,25)26)15(10-30-33)20(35)31-12-8-16(23)19(27-9-12)34-28-6-7-29-34/h2-11H,1H3,(H,31,35)
InChIKeyKORUPIMXDFXLLM-UHFFFAOYSA-N
XLogP3.62
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609755) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KORUPIMXDFXLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N8O2/c1-32-11-17(13-4-2-3-5-14(13)21(32)36)33-18(22(24,25)26)15(10-30-33)20(35)31-12-8-16(23)19(27-9-12)34-28-6-7-29-34/h2-11H,1H3,(H,31,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 514.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methyl-1-oxoisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).