2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

C22H16FN5O2 — CID 155544196

IUPAC2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(NC(=O)c2cn(Cc3ccc(F)c(C#N)c3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C22H16FN5O2/c1-27-12-16(10-25-27)26-21(29)19-13-28(22(30)18-5-3-2-4-17(18)19)11-14-6-7-20(23)15(8-14)9-24/h2-8,10,12-13H,11H2,1H3,(H,26,29)
InChIKeySKTLEYPXUZXYRP-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.05
Rot. Bonds4

About 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide

2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 155544196) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
PubChem CID155544196
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Name2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(NC(=O)c2cn(Cc3ccc(F)c(C#N)c3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C22H16FN5O2/c1-27-12-16(10-25-27)26-21(29)19-13-28(22(30)18-5-3-2-4-17(18)19)11-14-6-7-20(23)15(8-14)9-24/h2-8,10,12-13H,11H2,1H3,(H,26,29)
InChIKeySKTLEYPXUZXYRP-UHFFFAOYSA-N
XLogP3.05
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide (CID 155544196) is 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is Cn1cc(NC(=O)c2cn(Cc3ccc(F)c(C#N)c3)c(=O)c3ccccc23)cn1.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is SKTLEYPXUZXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c1-27-12-16(10-25-27)26-21(29)19-13-28(22(30)18-5-3-2-4-17(18)19)11-14-6-7-20(23)15(8-14)9-24/h2-8,10,12-13H,11H2,1H3,(H,26,29).
What are the key properties of 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide?
2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 401.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 155544196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).