4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile

C20H18F2N4O — CID 166648163

IUPAC4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile
SMILESC=C(Cn1nc(C2=CCC(F)(F)CC2)ccc1=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H18F2N4O/c1-14(24-17-4-2-15(12-23)3-5-17)13-26-19(27)7-6-18(25-26)16-8-10-20(21,22)11-9-16/h2-8,24H,1,9-11,13H2
InChIKeyOUXHYLAYBTWGQO-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.94
Rot. Bonds5

About 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile

4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile (PubChem CID 166648163) has the molecular formula C20H18F2N4O and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile
PubChem CID166648163
Molecular FormulaC20H18F2N4O
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile
SMILESC=C(Cn1nc(C2=CCC(F)(F)CC2)ccc1=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H18F2N4O/c1-14(24-17-4-2-15(12-23)3-5-17)13-26-19(27)7-6-18(25-26)16-8-10-20(21,22)11-9-16/h2-8,24H,1,9-11,13H2
InChIKeyOUXHYLAYBTWGQO-UHFFFAOYSA-N
XLogP3.94
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile?
The IUPAC name of 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile (CID 166648163) is 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile.
What is the SMILES notation for 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile?
The canonical SMILES for 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile is C=C(Cn1nc(C2=CCC(F)(F)CC2)ccc1=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile?
The InChIKey is OUXHYLAYBTWGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O/c1-14(24-17-4-2-15(12-23)3-5-17)13-26-19(27)7-6-18(25-26)16-8-10-20(21,22)11-9-16/h2-8,24H,1,9-11,13H2.
What are the key properties of 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile?
4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile has a molecular weight of 368.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4,4-difluorocyclohexen-1-yl)-6-oxopyridazin-1-yl]prop-1-en-2-ylamino]benzonitrile is sourced from PubChem (CID 166648163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).