2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C22H16FN5O2 — CID 135355587

IUPAC2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cc1=O
InChIInChI=1S/C22H16FN5O2/c1-26-7-6-14(8-21(26)29)16-9-22(30)27(2)13-18(16)15-11-25-28(12-15)20-5-3-4-19(23)17(20)10-24/h3-9,11-13H,1-2H3
InChIKeyVUFQCOXQRPBVAE-UHFFFAOYSA-N
MW401.40 g/mol
LogP2.61
Rot. Bonds3

About 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355587) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355587
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Name2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cc1=O
InChIInChI=1S/C22H16FN5O2/c1-26-7-6-14(8-21(26)29)16-9-22(30)27(2)13-18(16)15-11-25-28(12-15)20-5-3-4-19(23)17(20)10-24/h3-9,11-13H,1-2H3
InChIKeyVUFQCOXQRPBVAE-UHFFFAOYSA-N
XLogP2.61
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355587) is 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cc1=O.
What is the InChIKey of 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is VUFQCOXQRPBVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c1-26-7-6-14(8-21(26)29)16-9-22(30)27(2)13-18(16)15-11-25-28(12-15)20-5-3-4-19(23)17(20)10-24/h3-9,11-13H,1-2H3.
What are the key properties of 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 401.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).