4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C24H17F4N5O — CID 146653483

IUPAC4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(NCCC(F)(F)F)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H17F4N5O/c25-22-19(9-10-20(31-22)30-12-11-24(26,27)28)21-17-3-1-2-4-18(17)23(34)33(32-21)14-16-7-5-15(13-29)6-8-16/h1-10H,11-12,14H2,(H,30,31)
InChIKeySXPFEJCOVLLFBF-UHFFFAOYSA-N
MW467.43 g/mol
LogP4.88
Rot. Bonds6

About 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653483) has the molecular formula C24H17F4N5O and a molecular weight of 467.43 g/mol. Its IUPAC name is 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653483
Molecular FormulaC24H17F4N5O
Molecular Weight467.43 g/mol
Exact Mass467.14
IUPAC Name4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc(-c3ccc(NCCC(F)(F)F)nc3F)c3ccccc3c2=O)cc1
InChIInChI=1S/C24H17F4N5O/c25-22-19(9-10-20(31-22)30-12-11-24(26,27)28)21-17-3-1-2-4-18(17)23(34)33(32-21)14-16-7-5-15(13-29)6-8-16/h1-10H,11-12,14H2,(H,30,31)
InChIKeySXPFEJCOVLLFBF-UHFFFAOYSA-N
XLogP4.88
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653483) is 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc(-c3ccc(NCCC(F)(F)F)nc3F)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is SXPFEJCOVLLFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O/c25-22-19(9-10-20(31-22)30-12-11-24(26,27)28)21-17-3-1-2-4-18(17)23(34)33(32-21)14-16-7-5-15(13-29)6-8-16/h1-10H,11-12,14H2,(H,30,31).
What are the key properties of 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 467.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-fluoro-6-(3,3,3-trifluoropropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).