N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H11ClF4N8O — CID 134609820

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2ccc(F)c3ncccc23)c1C(F)(F)F
InChIInChI=1S/C21H11ClF4N8O/c22-14-8-11(9-28-19(14)34-29-6-7-30-34)32-20(35)13-10-31-33(18(13)21(24,25)26)16-4-3-15(23)17-12(16)2-1-5-27-17/h1-10H,(H,32,35)
InChIKeyGPLWQTYOXSUNNB-UHFFFAOYSA-N
MW502.82 g/mol
LogP4.46
Rot. Bonds4

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609820) has the molecular formula C21H11ClF4N8O and a molecular weight of 502.82 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609820
Molecular FormulaC21H11ClF4N8O
Molecular Weight502.82 g/mol
Exact Mass502.07
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2ccc(F)c3ncccc23)c1C(F)(F)F
InChIInChI=1S/C21H11ClF4N8O/c22-14-8-11(9-28-19(14)34-29-6-7-30-34)32-20(35)13-10-31-33(18(13)21(24,25)26)16-4-3-15(23)17-12(16)2-1-5-27-17/h1-10H,(H,32,35)
InChIKeyGPLWQTYOXSUNNB-UHFFFAOYSA-N
XLogP4.46
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-chloro-2-fluorophenyl)-5-methyl-N-quinolin-2-ylpyrazole-4-carboxamide
CID 137375563
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-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-methylpyridin-3-yl)methyl]-1-[[6-fluoro-4-(trifluoromethyl)quinolin-2-yl]methyl]pyrazole-4-carboxamide
CID 58081343
5-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-3-carboxamide
CID 118537195
2-chloro-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]quinoline-4-carboxamide
CID 118537214
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 131677170
US10301284, Example 15
CID 134177981
US10301284, Example 22
CID 134178489

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609820) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2ccc(F)c3ncccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GPLWQTYOXSUNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N8O/c22-14-8-11(9-28-19(14)34-29-6-7-30-34)32-20(35)13-10-31-33(18(13)21(24,25)26)16-4-3-15(23)17-12(16)2-1-5-27-17/h1-10H,(H,32,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 502.82 g/mol, XLogP of 4.46, 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-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).