1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H13F6N5O — CID 134609972

IUPAC1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C21H13F6N5O/c1-11-6-13(7-17(30-11)20(22,23)24)31-19(33)15-9-29-32(18(15)21(25,26)27)16-10-28-8-12-4-2-3-5-14(12)16/h2-10H,1H3,(H,30,31,33)
InChIKeyFQZMEXVOLFGYEC-UHFFFAOYSA-N
MW465.36 g/mol
LogP5.41
Rot. Bonds3

About 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609972) has the molecular formula C21H13F6N5O and a molecular weight of 465.36 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609972
Molecular FormulaC21H13F6N5O
Molecular Weight465.36 g/mol
Exact Mass465.10
IUPAC Name1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C21H13F6N5O/c1-11-6-13(7-17(30-11)20(22,23)24)31-19(33)15-9-29-32(18(15)21(25,26)27)16-10-28-8-12-4-2-3-5-14(12)16/h2-10H,1H3,(H,30,31,33)
InChIKeyFQZMEXVOLFGYEC-UHFFFAOYSA-N
XLogP5.41
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609972) is 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is FQZMEXVOLFGYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5O/c1-11-6-13(7-17(30-11)20(22,23)24)31-19(33)15-9-29-32(18(15)21(25,26)27)16-10-28-8-12-4-2-3-5-14(12)16/h2-10H,1H3,(H,30,31,33).
What are the key properties of 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 465.36 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-N-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).