2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

C21H16F2N4O2 — CID 155529312

IUPAC2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(NC(=O)c2cn(Cc3ccc(F)cc3F)c(=O)c3ccccc23)cn1
InChIInChI=1S/C21H16F2N4O2/c1-26-11-15(9-24-26)25-20(28)18-12-27(10-13-6-7-14(22)8-19(13)23)21(29)17-5-3-2-4-16(17)18/h2-9,11-12H,10H2,1H3,(H,25,28)
InChIKeyBBCTVPDSQKHDRQ-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.31
Rot. Bonds4

About 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 155529312) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
PubChem CID155529312
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(NC(=O)c2cn(Cc3ccc(F)cc3F)c(=O)c3ccccc23)cn1
InChIInChI=1S/C21H16F2N4O2/c1-26-11-15(9-24-26)25-20(28)18-12-27(10-13-6-7-14(22)8-19(13)23)21(29)17-5-3-2-4-16(17)18/h2-9,11-12H,10H2,1H3,(H,25,28)
InChIKeyBBCTVPDSQKHDRQ-UHFFFAOYSA-N
XLogP3.31
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (CID 155529312) is 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is Cn1cc(NC(=O)c2cn(Cc3ccc(F)cc3F)c(=O)c3ccccc23)cn1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is BBCTVPDSQKHDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c1-26-11-15(9-24-26)25-20(28)18-12-27(10-13-6-7-14(22)8-19(13)23)21(29)17-5-3-2-4-16(17)18/h2-9,11-12H,10H2,1H3,(H,25,28).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 394.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 155529312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).