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

C24H16ClF3N8O3 — CID 135132329

IUPACN-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1nccc2c(-n3ncc(C(=O)Nc4cnc(-n5ncc(C(C)=O)n5)c(Cl)c4)c3C(F)(F)F)cccc12
InChIInChI=1S/C24H16ClF3N8O3/c1-12(37)18-11-32-36(34-18)21-17(25)8-13(9-30-21)33-22(38)16-10-31-35(20(16)24(26,27)28)19-5-3-4-15-14(19)6-7-29-23(15)39-2/h3-11H,1-2H3,(H,33,38)
InChIKeyMZBGYVMIXWBBHH-UHFFFAOYSA-N
MW556.89 g/mol
LogP4.53
Rot. Bonds6

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

N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135132329) has the molecular formula C24H16ClF3N8O3 and a molecular weight of 556.89 g/mol. Its IUPAC name is N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135132329
Molecular FormulaC24H16ClF3N8O3
Molecular Weight556.89 g/mol
Exact Mass556.10
IUPAC NameN-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1nccc2c(-n3ncc(C(=O)Nc4cnc(-n5ncc(C(C)=O)n5)c(Cl)c4)c3C(F)(F)F)cccc12
InChIInChI=1S/C24H16ClF3N8O3/c1-12(37)18-11-32-36(34-18)21-17(25)8-13(9-30-21)33-22(38)16-10-31-35(20(16)24(26,27)28)19-5-3-4-15-14(19)6-7-29-23(15)39-2/h3-11H,1-2H3,(H,33,38)
InChIKeyMZBGYVMIXWBBHH-UHFFFAOYSA-N
XLogP4.53
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.89
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285197
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
1-(2-acetylquinolin-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609985
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610214
N-[5-chloro-6-(4-cyanotriazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609953
1-(1-benzofuran-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609869
N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 168877965
4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide
CID 134610391
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001
tert-butyl 2-[5-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinolin-1-yl]azetidine-1-carboxylate
CID 134610121
1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609941
N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 175432610

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135132329) is N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1nccc2c(-n3ncc(C(=O)Nc4cnc(-n5ncc(C(C)=O)n5)c(Cl)c4)c3C(F)(F)F)cccc12.
What is the InChIKey of N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MZBGYVMIXWBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N8O3/c1-12(37)18-11-32-36(34-18)21-17(25)8-13(9-30-21)33-22(38)16-10-31-35(20(16)24(26,27)28)19-5-3-4-15-14(19)6-7-29-23(15)39-2/h3-11H,1-2H3,(H,33,38).
What are the key properties of N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 556.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135132329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).