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

C22H14ClF3N8O — CID 134609792

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnc2cccc(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)c2c1
InChIInChI=1S/C22H14ClF3N8O/c1-12-7-14-17(27-9-12)3-2-4-18(14)33-19(22(24,25)26)15(11-31-33)21(35)32-13-8-16(23)20(28-10-13)34-29-5-6-30-34/h2-11H,1H3,(H,32,35)
InChIKeyKJHYOPRKWCHDLZ-UHFFFAOYSA-N
MW498.86 g/mol
LogP4.63
Rot. Bonds4

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609792) has the molecular formula C22H14ClF3N8O and a molecular weight of 498.86 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609792
Molecular FormulaC22H14ClF3N8O
Molecular Weight498.86 g/mol
Exact Mass498.09
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnc2cccc(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)c2c1
InChIInChI=1S/C22H14ClF3N8O/c1-12-7-14-17(27-9-12)3-2-4-18(14)33-19(22(24,25)26)15(11-31-33)21(35)32-13-8-16(23)20(28-10-13)34-29-5-6-30-34/h2-11H,1H3,(H,32,35)
InChIKeyKJHYOPRKWCHDLZ-UHFFFAOYSA-N
XLogP4.63
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.86
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-1-(3-methyl-2-pyridinyl)-N-quinolin-2-ylpyrazole-4-carboxamide
CID 137375516
1-(3-chloro-2-fluorophenyl)-5-methyl-N-quinolin-2-ylpyrazole-4-carboxamide
CID 137375563
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-propan-2-ylquinolin-3-yl)urea
CID 142425488
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-methylquinolin-3-yl)urea
CID 142425498
US20240018122, Example 156
CID 168072440
US20240018122, Example 155
CID 168072478
N-(2-(4-chlorophenyl)-2H-pyrazolo[3,4-c]quinolin-4-yl)isonicotinamide
CID 44570157
N-((6-Amino-4-chloro-2-methylpyridin-3-yl)methyl)-1-((2-methylquinolin-6-yl)methyl)-1H-1,2,3-triazole-4-carboxamide
CID 56836060
N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1-((7-chloroquinolin-2-yl)methyl)-1H-pyrazole-4-carboxamide
CID 58081168
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-2,4-dimethylpyridin-3-yl)methyl)-1-((7-chloroquinolin-2-yl)methyl)-1H-1,2,3-triazole-4-carboxamide
CID 58081333
N-[(6-amino-2-methylpyridin-3-yl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
CID 58081343

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609792) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnc2cccc(-n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)c2c1.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KJHYOPRKWCHDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N8O/c1-12-7-14-17(27-9-12)3-2-4-18(14)33-19(22(24,25)26)15(11-31-33)21(35)32-13-8-16(23)20(28-10-13)34-29-5-6-30-34/h2-11H,1H3,(H,32,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 498.86 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(3-methylquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).