2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide

C24H21FN8O — CID 171633496

IUPAC2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4cc(F)c(-c5nnn(C)n5)cc34)cc2)cn1
InChIInChI=1S/C24H21FN8O/c1-31(2)23(34)14-33-13-18(11-27-33)15-4-6-16(7-5-15)21-12-26-10-17-8-22(25)20(9-19(17)21)24-28-30-32(3)29-24/h4-13H,14H2,1-3H3
InChIKeyGWYQADLLXQJPBL-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 171633496) has the molecular formula C24H21FN8O and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
PubChem CID171633496
Molecular FormulaC24H21FN8O
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4cc(F)c(-c5nnn(C)n5)cc34)cc2)cn1
InChIInChI=1S/C24H21FN8O/c1-31(2)23(34)14-33-13-18(11-27-33)15-4-6-16(7-5-15)21-12-26-10-17-8-22(25)20(9-19(17)21)24-28-30-32(3)29-24/h4-13H,14H2,1-3H3
InChIKeyGWYQADLLXQJPBL-UHFFFAOYSA-N
XLogP3.18
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
N,N-dimethyl-2-[4-[4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]acetamide
CID 171633555
2-[4-(4-amino-2,5-difluorophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670012
2-[4-[4-(cyanomethyl)-3-fluorophenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670183
4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-fluoro-5-methylbenzoic acid
CID 171906135
2-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-4-fluoro-5-methylbenzoic acid
CID 172914566
2-[4-[5-(cyanomethyl)-2-fluorophenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 175670115
2-[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 171921652
N,N-dimethyl-2-[4-[4-[(1-methyl-2H-1,6-naphthyridin-4-yl)oxy]phenyl]pyrazol-1-yl]acetamide
CID 142553547
2-[4-[5-(hydroxymethyl)-2-methoxyphenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 171919853
2-[4-(4-amino-2-cyanophenyl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 171663223
2-[4-[2-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 172915492

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 171633496) is 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4cc(F)c(-c5nnn(C)n5)cc34)cc2)cn1.
What is the InChIKey of 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is GWYQADLLXQJPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O/c1-31(2)23(34)14-33-13-18(11-27-33)15-4-6-16(7-5-15)21-12-26-10-17-8-22(25)20(9-19(17)21)24-28-30-32(3)29-24/h4-13H,14H2,1-3H3.
What are the key properties of 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide?
2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 456.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 171633496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).