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

C23H14F3N9O — CID 134609952

IUPACN-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ncc(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C23H14F3N9O/c1-34-30-12-18(33-34)20-13(9-27)8-14(10-29-20)32-22(36)16-11-31-35(21(16)23(24,25)26)19-6-2-5-17-15(19)4-3-7-28-17/h2-8,10-12H,1H3,(H,32,36)
InChIKeySJZDQQFTKASNAL-UHFFFAOYSA-N
MW489.42 g/mol
LogP3.75
Rot. Bonds4

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

N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609952) has the molecular formula C23H14F3N9O and a molecular weight of 489.42 g/mol. Its IUPAC name is N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609952
Molecular FormulaC23H14F3N9O
Molecular Weight489.42 g/mol
Exact Mass489.13
IUPAC NameN-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ncc(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C23H14F3N9O/c1-34-30-12-18(33-34)20-13(9-27)8-14(10-29-20)32-22(36)16-11-31-35(21(16)23(24,25)26)19-6-2-5-17-15(19)4-3-7-28-17/h2-8,10-12H,1H3,(H,32,36)
InChIKeySJZDQQFTKASNAL-UHFFFAOYSA-N
XLogP3.75
TPSA127.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-Quinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 10430847
3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
CID 122690857
3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-[(1-methylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 134463146
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-((1r,4r)-4-(cyclopropane-carboxamido)cyclohexyl)-4-((1-(2,2-difluoroethyl)-1H-pyrazol-4-yl)amino) nicotinamide
CID 138703700
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)triazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 146389725
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[4-(difluoromethyl)triazol-1-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 146435782
1-(2-(pyridin-4-yl)ethyl)-N-(quinolin-3-yl)-1H-pyrazole-5-carboxamide
CID 44431907
1-methyl-4-(pyridin-4-ylmethylamino)-N-(quinolin-3-yl)-1H-pyrazole-5-carboxamide
CID 44439479
US10344025, Example 170
CID 118640570
US9920032, Example 63
CID 126739010
US9920032, Example 64
CID 126739069
US9920032, Example 62
CID 126739132

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609952) is N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1ncc(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2C#N)n1.
What is the InChIKey of N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SJZDQQFTKASNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N9O/c1-34-30-12-18(33-34)20-13(9-27)8-14(10-29-20)32-22(36)16-11-31-35(21(16)23(24,25)26)19-6-2-5-17-15(19)4-3-7-28-17/h2-8,10-12H,1H3,(H,32,36).
What are the key properties of N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-cyano-6-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 489.42 g/mol, XLogP of 3.75, 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-(2-methyltriazol-4-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).