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

C21H11ClF4N8O — CID 134609746

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1c(F)nn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C21H11ClF4N8O/c22-13-9-11(10-28-19(13)34-29-7-8-30-34)31-20(35)16-17(21(24,25)26)33(32-18(16)23)15-5-1-4-14-12(15)3-2-6-27-14/h1-10H,(H,31,35)
InChIKeyJQVXBCGKSBXEJC-UHFFFAOYSA-N
MW502.82 g/mol
LogP4.46
Rot. Bonds4

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609746) 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]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609746
Molecular FormulaC21H11ClF4N8O
Molecular Weight502.82 g/mol
Exact Mass502.07
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1c(F)nn(-c2cccc3ncccc23)c1C(F)(F)F
InChIInChI=1S/C21H11ClF4N8O/c22-13-9-11(10-28-19(13)34-29-7-8-30-34)31-20(35)16-17(21(24,25)26)33(32-18(16)23)15-5-1-4-14-12(15)3-2-6-27-14/h1-10H,(H,31,35)
InChIKeyJQVXBCGKSBXEJC-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
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-6-fluoroquinolin-3-yl)urea
CID 142425477
1-[5-Chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(4-cyclopropyl-7-fluoroquinolin-3-yl)urea
CID 142425482
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
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
US10301284, Example 52
CID 134178556
US10301284, Example 91
CID 134178601

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609746) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1c(F)nn(-c2cccc3ncccc23)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JQVXBCGKSBXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N8O/c22-13-9-11(10-28-19(13)34-29-7-8-30-34)31-20(35)16-17(21(24,25)26)33(32-18(16)23)15-5-1-4-14-12(15)3-2-6-27-14/h1-10H,(H,31,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-fluoro-1-quinolin-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]-3-fluoro-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).