4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile

C20H15FN4O2 — CID 167653480

IUPAC4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile
SMILESCn1nc(C(=O)Cc2ccc(Cc3cc(C#N)ccc3F)cn2)ccc1=O
InChIInChI=1S/C20H15FN4O2/c1-25-20(27)7-6-18(24-25)19(26)10-16-4-2-14(12-23-16)9-15-8-13(11-22)3-5-17(15)21/h2-8,12H,9-10H2,1H3
InChIKeyQXMLKENGGDSJGO-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.20
Rot. Bonds5

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

4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile (PubChem CID 167653480) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile
PubChem CID167653480
Molecular FormulaC20H15FN4O2
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC Name4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile
SMILESCn1nc(C(=O)Cc2ccc(Cc3cc(C#N)ccc3F)cn2)ccc1=O
InChIInChI=1S/C20H15FN4O2/c1-25-20(27)7-6-18(24-25)19(26)10-16-4-2-14(12-23-16)9-15-8-13(11-22)3-5-17(15)21/h2-8,12H,9-10H2,1H3
InChIKeyQXMLKENGGDSJGO-UHFFFAOYSA-N
XLogP2.20
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile (CID 167653480) is 4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile is Cn1nc(C(=O)Cc2ccc(Cc3cc(C#N)ccc3F)cn2)ccc1=O.
What is the InChIKey of 4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile?
The InChIKey is QXMLKENGGDSJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2/c1-25-20(27)7-6-18(24-25)19(26)10-16-4-2-14(12-23-16)9-15-8-13(11-22)3-5-17(15)21/h2-8,12H,9-10H2,1H3.
What are the key properties of 4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile?
4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile has a molecular weight of 362.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 167653480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).