1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H12F4N10O — CID 134609803

IUPAC1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cnc(N)c4c(F)cccc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C22H12F4N10O/c23-15-3-1-2-13-16(10-29-19(28)17(13)15)35-18(22(24,25)26)14(9-33-35)21(37)34-12-6-11(7-27)20(30-8-12)36-31-4-5-32-36/h1-6,8-10H,(H2,28,29)(H,34,37)
InChIKeyZZYINCPJCDMZGG-UHFFFAOYSA-N
MW508.40 g/mol
LogP3.26
Rot. Bonds4

About 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609803) has the molecular formula C22H12F4N10O and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609803
Molecular FormulaC22H12F4N10O
Molecular Weight508.40 g/mol
Exact Mass508.11
IUPAC Name1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cnc(N)c4c(F)cccc34)c2C(F)(F)F)cnc1-n1nccn1
InChIInChI=1S/C22H12F4N10O/c23-15-3-1-2-13-16(10-29-19(28)17(13)15)35-18(22(24,25)26)14(9-33-35)21(37)34-12-6-11(7-27)20(30-8-12)36-31-4-5-32-36/h1-6,8-10H,(H2,28,29)(H,34,37)
InChIKeyZZYINCPJCDMZGG-UHFFFAOYSA-N
XLogP3.26
TPSA153.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
US9533987, example 59
CID 86342694
US9533987, example 60
CID 86342695
US9533987, example 61
CID 86342696

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609803) is 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cc(NC(=O)c2cnn(-c3cnc(N)c4c(F)cccc34)c2C(F)(F)F)cnc1-n1nccn1.
What is the InChIKey of 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZZYINCPJCDMZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N10O/c23-15-3-1-2-13-16(10-29-19(28)17(13)15)35-18(22(24,25)26)14(9-33-35)21(37)34-12-6-11(7-27)20(30-8-12)36-31-4-5-32-36/h1-6,8-10H,(H2,28,29)(H,34,37).
What are the key properties of 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 508.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-8-fluoroisoquinolin-4-yl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).