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

C23H16ClF3N8O2 — CID 134610214

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H16ClF3N8O2/c1-2-37-22-15-6-4-3-5-14(15)18(12-29-22)34-19(23(25,26)27)16(11-32-34)21(36)33-13-9-17(24)20(28-10-13)35-30-7-8-31-35/h3-12H,2H2,1H3,(H,33,36)
InChIKeyCPDJUKAYNULTDS-UHFFFAOYSA-N
MW528.88 g/mol
LogP4.72
Rot. Bonds6

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610214) has the molecular formula C23H16ClF3N8O2 and a molecular weight of 528.88 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610214
Molecular FormulaC23H16ClF3N8O2
Molecular Weight528.88 g/mol
Exact Mass528.10
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H16ClF3N8O2/c1-2-37-22-15-6-4-3-5-14(15)18(12-29-22)34-19(23(25,26)27)16(11-32-34)21(36)33-13-9-17(24)20(28-10-13)35-30-7-8-31-35/h3-12H,2H2,1H3,(H,33,36)
InChIKeyCPDJUKAYNULTDS-UHFFFAOYSA-N
XLogP4.72
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.88
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169802
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-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285197
1-[1-(azetidin-3-yl)isoquinolin-4-yl]-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609754
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285371
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methyl-2-oxoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610130
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-[2-(1-hydroxyethyl)quinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609800
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-[1-(oxolan-2-yl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609818
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-pyrrolidin-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609867

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610214) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CPDJUKAYNULTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N8O2/c1-2-37-22-15-6-4-3-5-14(15)18(12-29-22)34-19(23(25,26)27)16(11-32-34)21(36)33-13-9-17(24)20(28-10-13)35-30-7-8-31-35/h3-12H,2H2,1H3,(H,33,36).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 528.88 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).