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

C22H12F3N9O — CID 134609774

IUPACN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C22H12F3N9O/c23-22(24,25)19-17(11-31-33(19)18-12-27-9-13-3-1-2-4-16(13)18)21(35)32-15-7-14(8-26)20(28-10-15)34-29-5-6-30-34/h1-7,9-12H,(H,32,35)
InChIKeyHZFYVFLNNOKMBR-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.54
Rot. Bonds4

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

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609774) has the molecular formula C22H12F3N9O and a molecular weight of 475.39 g/mol. Its IUPAC name is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609774
Molecular FormulaC22H12F3N9O
Molecular Weight475.39 g/mol
Exact Mass475.11
IUPAC NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C22H12F3N9O/c23-22(24,25)19-17(11-31-33(19)18-12-27-9-13-3-1-2-4-16(13)18)21(35)32-15-7-14(8-26)20(28-10-15)34-29-5-6-30-34/h1-7,9-12H,(H,32,35)
InChIKeyHZFYVFLNNOKMBR-UHFFFAOYSA-N
XLogP3.54
TPSA127.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-(6-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyridin-3-yl)benzamide
CID 17748379
N-(5-(3-(pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazol-1-yl)pyrazin-2-yl)benzamide
CID 52946747
5-methyl-1-(3-methyl-2-pyridinyl)-N-quinolin-2-ylpyrazole-4-carboxamide
CID 137375516
US9533987, example 76
CID 86343086
N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
CID 58081320
N-[(6-amino-2-methylpyridin-3-yl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
CID 58081343
1-[4-(Cyanomethyl)-1-isoquinolin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537363
1-(6-pyrrolidin-1-yl-pyridin-3-ylmethyl)-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid (1-amino-isoquinolin-6-ylmethyl)-amide
CID 86280656
US9533987, example 54
CID 86342511
US9533987, example 56
CID 86342513
US9533987, example 57
CID 86342514
US9533987, example 58
CID 86342515

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609774) is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3cncc4ccccc34)c2C(F)(F)F)cnc1-n1nccn1.
What is the InChIKey of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HZFYVFLNNOKMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N9O/c23-22(24,25)19-17(11-31-33(19)18-12-27-9-13-3-1-2-4-16(13)18)21(35)32-15-7-14(8-26)20(28-10-15)34-29-5-6-30-34/h1-7,9-12H,(H,32,35).
What are the key properties of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 475.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).