4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile

C24H14ClF3N8O — CID 135169709

IUPAC4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(-n2ncc(C(=O)CCc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H14ClF3N8O/c25-18-9-14(11-31-23(18)36-32-7-8-33-36)5-6-21(37)17-12-34-35(22(17)24(26,27)28)20-13-30-19(10-29)15-3-1-2-4-16(15)20/h1-4,7-9,11-13H,5-6H2
InChIKeyPYNCTHQBJZJKBV-UHFFFAOYSA-N
MW522.88 g/mol
LogP4.76
Rot. Bonds6

About 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile

4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile (PubChem CID 135169709) has the molecular formula C24H14ClF3N8O and a molecular weight of 522.88 g/mol. Its IUPAC name is 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile
PubChem CID135169709
Molecular FormulaC24H14ClF3N8O
Molecular Weight522.88 g/mol
Exact Mass522.09
IUPAC Name4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1ncc(-n2ncc(C(=O)CCc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H14ClF3N8O/c25-18-9-14(11-31-23(18)36-32-7-8-33-36)5-6-21(37)17-12-34-35(22(17)24(26,27)28)20-13-30-19(10-29)15-3-1-2-4-16(15)20/h1-4,7-9,11-13H,5-6H2
InChIKeyPYNCTHQBJZJKBV-UHFFFAOYSA-N
XLogP4.76
TPSA115.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile (CID 135169709) is 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile is N#Cc1ncc(-n2ncc(C(=O)CCc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc12.
What is the InChIKey of 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile?
The InChIKey is PYNCTHQBJZJKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF3N8O/c25-18-9-14(11-31-23(18)36-32-7-8-33-36)5-6-21(37)17-12-34-35(22(17)24(26,27)28)20-13-30-19(10-29)15-3-1-2-4-16(15)20/h1-4,7-9,11-13H,5-6H2.
What are the key properties of 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile?
4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile has a molecular weight of 522.88 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propanoyl]-5-(trifluoromethyl)pyrazol-1-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 135169709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).