ethane;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;hept-3-yne

C36H50F2N4 — CID 142492271

IUPACethane;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;hept-3-yne
SMILESC=C1C(C#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CCF)CC3)c(F)c2)=NN1C=C(C)C.CC.CCC#CCCC
InChIInChI=1S/C27H32F2N4.C7H12.C2H6/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;1-3-5-7-6-4-2;1-2/h12-15,17,22H,5-11H2,1-4H3;3-5H2,1-2H3;1-2H3/b19-13+;;
InChIKeyDTHNHFBQXRNGJZ-BWSKXRJVSA-N
MW576.82 g/mol
LogP9.35
Rot. Bonds7

About ethane;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;hept-3-yne

ethane;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;hept-3-yne (PubChem CID 142492271) has the molecular formula C36H50F2N4 and a molecular weight of 576.82 g/mol. Its IUPAC name is ethane;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;hept-3-yne.

Molecular Properties

Compound Nameethane;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;hept-3-yne
PubChem CID142492271
Molecular FormulaC36H50F2N4
Molecular Weight576.82 g/mol
Exact Mass576.40
IUPAC Nameethane;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;hept-3-yne
SMILESC=C1C(C#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CCF)CC3)c(F)c2)=NN1C=C(C)C.CC.CCC#CCCC
InChIInChI=1S/C27H32F2N4.C7H12.C2H6/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;1-3-5-7-6-4-2;1-2/h12-15,17,22H,5-11H2,1-4H3;3-5H2,1-2H3;1-2H3/b19-13+;;
InChIKeyDTHNHFBQXRNGJZ-BWSKXRJVSA-N
XLogP9.35
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;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;hept-3-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;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;hept-3-yne?
The IUPAC name of ethane;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;hept-3-yne (CID 142492271) is ethane;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;hept-3-yne.
What is the SMILES notation for ethane;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;hept-3-yne?
The canonical SMILES for ethane;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;hept-3-yne is C=C1C(C#N)=CC(c2cc(C)c(/C=C(\C)C3CCN(CCF)CC3)c(F)c2)=NN1C=C(C)C.CC.CCC#CCCC.
What is the InChIKey of ethane;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;hept-3-yne?
The InChIKey is DTHNHFBQXRNGJZ-BWSKXRJVSA-N. The full InChI is InChI=1S/C27H32F2N4.C7H12.C2H6/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;1-3-5-7-6-4-2;1-2/h12-15,17,22H,5-11H2,1-4H3;3-5H2,1-2H3;1-2H3/b19-13+;;.
What are the key properties of ethane;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;hept-3-yne?
ethane;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;hept-3-yne has a molecular weight of 576.82 g/mol, XLogP of 9.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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;hept-3-yne is sourced from PubChem (CID 142492271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).