6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile

C27H32F2N4 — CID 142492272

IUPAC6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile
SMILESC=C1C(C#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CCF)CC3)c(F)c2)=NN1C=C(C)C
InChIInChI=1S/C27H32F2N4/c1-18(2)17-33-21(5)24(16-30)15-27(31-33)23-12-20(4)25(26(29)14-23)13-19(3)22-6-9-32(10-7-22)11-8-28/h12-15,17,22H,5-11H2,1-4H3/b19-13+
InChIKeyNHARXCBONKMSOH-CPNJWEJPSA-N
MW450.58 g/mol
LogP6.13
Rot. Bonds6

About 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile

6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile (PubChem CID 142492272) has the molecular formula C27H32F2N4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile
PubChem CID142492272
Molecular FormulaC27H32F2N4
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile
SMILESC=C1C(C#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CCF)CC3)c(F)c2)=NN1C=C(C)C
InChIInChI=1S/C27H32F2N4/c1-18(2)17-33-21(5)24(16-30)15-27(31-33)23-12-20(4)25(26(29)14-23)13-19(3)22-6-9-32(10-7-22)11-8-28/h12-15,17,22H,5-11H2,1-4H3/b19-13+
InChIKeyNHARXCBONKMSOH-CPNJWEJPSA-N
XLogP6.13
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile?
The IUPAC name of 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile (CID 142492272) is 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile.
What is the SMILES notation for 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile?
The canonical SMILES for 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile is C=C1C(C#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CCF)CC3)c(F)c2)=NN1C=C(C)C.
What is the InChIKey of 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile?
The InChIKey is NHARXCBONKMSOH-CPNJWEJPSA-N. The full InChI is InChI=1S/C27H32F2N4/c1-18(2)17-33-21(5)24(16-30)15-27(31-33)23-12-20(4)25(26(29)14-23)13-19(3)22-6-9-32(10-7-22)11-8-28/h12-15,17,22H,5-11H2,1-4H3/b19-13+.
What are the key properties of 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile?
6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile has a molecular weight of 450.58 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-[(E)-2-[1-(2-fluoroethyl)piperidin-4-yl]prop-1-enyl]-5-methylphenyl]-3-methylidene-2-(2-methylprop-1-enyl)pyridazine-4-carbonitrile is sourced from PubChem (CID 142492272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).