4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide

C23H15ClF3N9O2 — CID 134610391

IUPAC4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide
SMILESCNC(=O)c1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H15ClF3N9O2/c1-28-22(38)18-14-5-3-2-4-13(14)17(11-29-18)35-19(23(25,26)27)15(10-33-35)21(37)34-12-8-16(24)20(30-9-12)36-31-6-7-32-36/h2-11H,1H3,(H,28,38)(H,34,37)
InChIKeySIFKACUZBYSZJX-UHFFFAOYSA-N
MW541.88 g/mol
LogP3.68
Rot. Bonds5

About 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide

4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide (PubChem CID 134610391) has the molecular formula C23H15ClF3N9O2 and a molecular weight of 541.88 g/mol. Its IUPAC name is 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide
PubChem CID134610391
Molecular FormulaC23H15ClF3N9O2
Molecular Weight541.88 g/mol
Exact Mass541.10
IUPAC Name4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide
SMILESCNC(=O)c1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C23H15ClF3N9O2/c1-28-22(38)18-14-5-3-2-4-13(14)17(11-29-18)35-19(23(25,26)27)15(10-33-35)21(37)34-12-8-16(24)20(30-9-12)36-31-6-7-32-36/h2-11H,1H3,(H,28,38)(H,34,37)
InChIKeySIFKACUZBYSZJX-UHFFFAOYSA-N
XLogP3.68
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.88
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069
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-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169802
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
1-(1,2-benzothiazol-3-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609770
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 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide?
The IUPAC name of 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide (CID 134610391) is 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide.
What is the SMILES notation for 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide?
The canonical SMILES for 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide is CNC(=O)c1ncc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12.
What is the InChIKey of 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide?
The InChIKey is SIFKACUZBYSZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N9O2/c1-28-22(38)18-14-5-3-2-4-13(14)17(11-29-18)35-19(23(25,26)27)15(10-33-35)21(37)34-12-8-16(24)20(30-9-12)36-31-6-7-32-36/h2-11H,1H3,(H,28,38)(H,34,37).
What are the key properties of 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide?
4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide has a molecular weight of 541.88 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide is sourced from PubChem (CID 134610391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).