N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H15F3N8O — CID 134609783

IUPACN-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ccc(-c2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C24H15F3N8O/c1-34-7-6-19(33-34)21-15(9-28)8-16(11-30-21)32-23(36)18-12-31-35(22(18)24(25,26)27)20-13-29-10-14-4-2-3-5-17(14)20/h2-8,10-13H,1H3,(H,32,36)
InChIKeyYZWYUCHSQOTRAL-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.36
Rot. Bonds4

About N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609783) has the molecular formula C24H15F3N8O and a molecular weight of 488.43 g/mol. Its IUPAC name is N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609783
Molecular FormulaC24H15F3N8O
Molecular Weight488.43 g/mol
Exact Mass488.13
IUPAC NameN-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ccc(-c2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C24H15F3N8O/c1-34-7-6-19(33-34)21-15(9-28)8-16(11-30-21)32-23(36)18-12-31-35(22(18)24(25,26)27)20-13-29-10-14-4-2-3-5-17(14)20/h2-8,10-13H,1H3,(H,32,36)
InChIKeyYZWYUCHSQOTRAL-UHFFFAOYSA-N
XLogP4.36
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609783) is N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1ccc(-c2ncc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2C#N)n1.
What is the InChIKey of N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YZWYUCHSQOTRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N8O/c1-34-7-6-19(33-34)21-15(9-28)8-16(11-30-21)32-23(36)18-12-31-35(22(18)24(25,26)27)20-13-29-10-14-4-2-3-5-17(14)20/h2-8,10-13H,1H3,(H,32,36).
What are the key properties of N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 488.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).