N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H11F3N6O — CID 134610096

IUPACN-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)ccn1
InChIInChI=1S/C20H11F3N6O/c21-20(22,23)18-16(19(30)28-13-5-6-26-14(7-13)8-24)10-27-29(18)17-11-25-9-12-3-1-2-4-15(12)17/h1-7,9-11H,(H,26,28,30)
InChIKeyQWVQPLVTVLXSMB-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.96
Rot. Bonds3

About N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610096) has the molecular formula C20H11F3N6O and a molecular weight of 408.34 g/mol. Its IUPAC name is N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610096
Molecular FormulaC20H11F3N6O
Molecular Weight408.34 g/mol
Exact Mass408.09
IUPAC NameN-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)ccn1
InChIInChI=1S/C20H11F3N6O/c21-20(22,23)18-16(19(30)28-13-5-6-26-14(7-13)8-24)10-27-29(18)17-11-25-9-12-3-1-2-4-15(12)17/h1-7,9-11H,(H,26,28,30)
InChIKeyQWVQPLVTVLXSMB-UHFFFAOYSA-N
XLogP3.96
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610096) is N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)ccn1.
What is the InChIKey of N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is QWVQPLVTVLXSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N6O/c21-20(22,23)18-16(19(30)28-13-5-6-26-14(7-13)8-24)10-27-29(18)17-11-25-9-12-3-1-2-4-15(12)17/h1-7,9-11H,(H,26,28,30).
What are the key properties of N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-pyridinyl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).