2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide

C25H22FN7O — CID 171633517

IUPAC2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4cc(F)c(-c5ncn(C)n5)cc34)cc2)cn1
InChIInChI=1S/C25H22FN7O/c1-31(2)24(34)14-33-13-19(11-29-33)16-4-6-17(7-5-16)22-12-27-10-18-8-23(26)21(9-20(18)22)25-28-15-32(3)30-25/h4-13,15H,14H2,1-3H3
InChIKeyZNHKOYLQZINZMQ-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.79
Rot. Bonds5

About 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 171633517) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID171633517
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4cc(F)c(-c5ncn(C)n5)cc34)cc2)cn1
InChIInChI=1S/C25H22FN7O/c1-31(2)24(34)14-33-13-19(11-29-33)16-4-6-17(7-5-16)22-12-27-10-18-8-23(26)21(9-20(18)22)25-28-15-32(3)30-25/h4-13,15H,14H2,1-3H3
InChIKeyZNHKOYLQZINZMQ-UHFFFAOYSA-N
XLogP3.79
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 171633517) is 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4cc(F)c(-c5ncn(C)n5)cc34)cc2)cn1.
What is the InChIKey of 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is ZNHKOYLQZINZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-31(2)24(34)14-33-13-19(11-29-33)16-4-6-17(7-5-16)22-12-27-10-18-8-23(26)21(9-20(18)22)25-28-15-32(3)30-25/h4-13,15H,14H2,1-3H3.
What are the key properties of 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 455.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 171633517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).