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

C21H12ClF3N8O2 — CID 156601128

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1C=CC2C(n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)=CC=CC2=N1
InChIInChI=1S/C21H12ClF3N8O2/c22-14-8-11(9-26-19(14)33-27-6-7-28-33)30-20(35)13-10-29-32(18(13)21(23,24)25)16-3-1-2-15-12(16)4-5-17(34)31-15/h1-10,12H,(H,30,35)
InChIKeyHSHUGQSJJDIVEI-UHFFFAOYSA-N
MW500.83 g/mol
LogP3.35
Rot. Bonds4

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 156601128) has the molecular formula C21H12ClF3N8O2 and a molecular weight of 500.83 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID156601128
Molecular FormulaC21H12ClF3N8O2
Molecular Weight500.83 g/mol
Exact Mass500.07
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1C=CC2C(n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)=CC=CC2=N1
InChIInChI=1S/C21H12ClF3N8O2/c22-14-8-11(9-26-19(14)33-27-6-7-28-33)30-20(35)13-10-29-32(18(13)21(23,24)25)16-3-1-2-15-12(16)4-5-17(34)31-15/h1-10,12H,(H,30,35)
InChIKeyHSHUGQSJJDIVEI-UHFFFAOYSA-N
XLogP3.35
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(5-chloro-6-(4-methyl-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609734
N-(5-chloro-6-(1-methyl-1H-imidazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609742
N-(5-chloro-6-(4-methyl-1H-1,2,3-triazol-1-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609743
N-(5-chloro-2-methyl-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609745
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-3-fluoro-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609746
1-(1-aminoisoquinolin-4-yl)-N-(2,5-dimethyl-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609747
N-(5-chloro-2-methyl-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(8-fluoroimidazo[1,2-a]pyridin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609749
N-(5-chloro-2-methyl-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(7-methylpyrazolo[1,5-a]pyridin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609750
N-(5-chloro-6-(4-((dimethylamino)methyl)-2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609751
1-(1-(azetidin-3-yl)isoquinolin-4-yl)-N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609754
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609755

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 156601128) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C1C=CC2C(n3ncc(C(=O)Nc4cnc(-n5nccn5)c(Cl)c4)c3C(F)(F)F)=CC=CC2=N1.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HSHUGQSJJDIVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N8O2/c22-14-8-11(9-26-19(14)33-27-6-7-28-33)30-20(35)13-10-29-32(18(13)21(23,24)25)16-3-1-2-15-12(16)4-5-17(34)31-15/h1-10,12H,(H,30,35).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 500.83 g/mol, XLogP of 3.35, 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-(2-oxo-4aH-quinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 156601128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).