N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H10F6N6O — CID 134610185

IUPACN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1ncc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H10F6N6O/c22-20(23,24)15-5-12(8-30-16(15)6-28)32-19(34)14-9-31-33(18(14)21(25,26)27)17-10-29-7-11-3-1-2-4-13(11)17/h1-5,7-10H,(H,32,34)
InChIKeyJSDLPQNPSVAIQG-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.98
Rot. Bonds3

About N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610185) has the molecular formula C21H10F6N6O and a molecular weight of 476.34 g/mol. Its IUPAC name is N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610185
Molecular FormulaC21H10F6N6O
Molecular Weight476.34 g/mol
Exact Mass476.08
IUPAC NameN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1ncc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H10F6N6O/c22-20(23,24)15-5-12(8-30-16(15)6-28)32-19(34)14-9-31-33(18(14)21(25,26)27)17-10-29-7-11-3-1-2-4-13(11)17/h1-5,7-10H,(H,32,34)
InChIKeyJSDLPQNPSVAIQG-UHFFFAOYSA-N
XLogP4.98
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610185) is N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1ncc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JSDLPQNPSVAIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F6N6O/c22-20(23,24)15-5-12(8-30-16(15)6-28)32-19(34)14-9-31-33(18(14)21(25,26)27)17-10-29-7-11-3-1-2-4-13(11)17/h1-5,7-10H,(H,32,34).
What are the key properties of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 476.34 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).