(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide

C113H137F6N11O12 — CID 167571273

IUPAC(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide
SMILESC=C(C(=O)Nc1cnc(OC)c(/C=C/C2CCC(C)(F)CC2)c1)c1ccccc1.C=CC(=O)Nc1ccc(OC)c(/C=C/C2CCC(C(C)(F)F)CC2)c1.C=CC(=O)Nc1ccc(OC)c(/C=C/C2CCC(C)(F)CC2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/C2CC(C)(F)C2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/CC(C)C)c1.COc1ncc(NC(=O)/C=C/C#N)cc1/C=C/C1CCC(C)(F)CC1
InChIInChI=1S/C24H27FN2O2.C20H25F2NO2.C19H22FN3O2.C19H24FNO2.C16H19FN2O2.C15H20N2O2/c1-17(19-7-5-4-6-8-19)22(28)27-21-15-20(23(29-3)26-16-21)10-9-18-11-13-24(2,25)14-12-18;1-4-19(24)23-17-11-12-18(25-3)15(13-17)8-5-14-6-9-16(10-7-14)20(2,21)22;1-19(20)9-7-14(8-10-19)5-6-15-12-16(13-22-18(15)25-2)23-17(24)4-3-11-21;1-4-18(22)21-16-7-8-17(23-3)15(13-16)6-5-14-9-11-19(2,20)12-10-14;1-4-14(20)19-13-7-12(15(21-3)18-10-13)6-5-11-8-16(2,17)9-11;1-5-14(18)17-13-9-12(8-6-7-11(2)3)15(19-4)16-10-13/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,27,28);4-5,8,11-14,16H,1,6-7,9-10H2,2-3H3,(H,23,24);3-6,12-14H,7-10H2,1-2H3,(H,23,24);4-8,13-14H,1,9-12H2,2-3H3,(H,21,22);4-7,10-11H,1,8-9H2,2-3H3,(H,19,20);5-6,8-11H,1,7H2,2-4H3,(H,17,18)/b10-9+;8-5+;4-3+,6-5+;2*6-5+;8-6+
InChIKeyFXZLVCQXUANLCK-VDWQCACTSA-N
MW1955.39 g/mol
LogP26.40
Rot. Bonds33

About (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide

(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide (PubChem CID 167571273) has the molecular formula C113H137F6N11O12 and a molecular weight of 1955.39 g/mol. Its IUPAC name is (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide
PubChem CID167571273
Molecular FormulaC113H137F6N11O12
Molecular Weight1955.39 g/mol
Exact Mass1954.04
IUPAC Name(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide
SMILESC=C(C(=O)Nc1cnc(OC)c(/C=C/C2CCC(C)(F)CC2)c1)c1ccccc1.C=CC(=O)Nc1ccc(OC)c(/C=C/C2CCC(C(C)(F)F)CC2)c1.C=CC(=O)Nc1ccc(OC)c(/C=C/C2CCC(C)(F)CC2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/C2CC(C)(F)C2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/CC(C)C)c1.COc1ncc(NC(=O)/C=C/C#N)cc1/C=C/C1CCC(C)(F)CC1
InChIInChI=1S/C24H27FN2O2.C20H25F2NO2.C19H22FN3O2.C19H24FNO2.C16H19FN2O2.C15H20N2O2/c1-17(19-7-5-4-6-8-19)22(28)27-21-15-20(23(29-3)26-16-21)10-9-18-11-13-24(2,25)14-12-18;1-4-19(24)23-17-11-12-18(25-3)15(13-17)8-5-14-6-9-16(10-7-14)20(2,21)22;1-19(20)9-7-14(8-10-19)5-6-15-12-16(13-22-18(15)25-2)23-17(24)4-3-11-21;1-4-18(22)21-16-7-8-17(23-3)15(13-16)6-5-14-9-11-19(2,20)12-10-14;1-4-14(20)19-13-7-12(15(21-3)18-10-13)6-5-11-8-16(2,17)9-11;1-5-14(18)17-13-9-12(8-6-7-11(2)3)15(19-4)16-10-13/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,27,28);4-5,8,11-14,16H,1,6-7,9-10H2,2-3H3,(H,23,24);3-6,12-14H,7-10H2,1-2H3,(H,23,24);4-8,13-14H,1,9-12H2,2-3H3,(H,21,22);4-7,10-11H,1,8-9H2,2-3H3,(H,19,20);5-6,8-11H,1,7H2,2-4H3,(H,17,18)/b10-9+;8-5+;4-3+,6-5+;2*6-5+;8-6+
InChIKeyFXZLVCQXUANLCK-VDWQCACTSA-N
XLogP26.40
TPSA305.33 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001955.39
LogP ≤ 526.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide (CID 167571273) is (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide is C=C(C(=O)Nc1cnc(OC)c(/C=C/C2CCC(C)(F)CC2)c1)c1ccccc1.C=CC(=O)Nc1ccc(OC)c(/C=C/C2CCC(C(C)(F)F)CC2)c1.C=CC(=O)Nc1ccc(OC)c(/C=C/C2CCC(C)(F)CC2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/C2CC(C)(F)C2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/CC(C)C)c1.COc1ncc(NC(=O)/C=C/C#N)cc1/C=C/C1CCC(C)(F)CC1.
What is the InChIKey of (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide?
The InChIKey is FXZLVCQXUANLCK-VDWQCACTSA-N. The full InChI is InChI=1S/C24H27FN2O2.C20H25F2NO2.C19H22FN3O2.C19H24FNO2.C16H19FN2O2.C15H20N2O2/c1-17(19-7-5-4-6-8-19)22(28)27-21-15-20(23(29-3)26-16-21)10-9-18-11-13-24(2,25)14-12-18;1-4-19(24)23-17-11-12-18(25-3)15(13-17)8-5-14-6-9-16(10-7-14)20(2,21)22;1-19(20)9-7-14(8-10-19)5-6-15-12-16(13-22-18(15)25-2)23-17(24)4-3-11-21;1-4-18(22)21-16-7-8-17(23-3)15(13-16)6-5-14-9-11-19(2,20)12-10-14;1-4-14(20)19-13-7-12(15(21-3)18-10-13)6-5-11-8-16(2,17)9-11;1-5-14(18)17-13-9-12(8-6-7-11(2)3)15(19-4)16-10-13/h4-10,15-16,18H,1,11-14H2,2-3H3,(H,27,28);4-5,8,11-14,16H,1,6-7,9-10H2,2-3H3,(H,23,24);3-6,12-14H,7-10H2,1-2H3,(H,23,24);4-8,13-14H,1,9-12H2,2-3H3,(H,21,22);4-7,10-11H,1,8-9H2,2-3H3,(H,19,20);5-6,8-11H,1,7H2,2-4H3,(H,17,18)/b10-9+;8-5+;4-3+,6-5+;2*6-5+;8-6+.
What are the key properties of (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide?
(E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 1955.39 g/mol, XLogP of 26.40, 33 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyano-N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(3-fluoro-3-methylcyclobutyl)ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[3-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-4-methoxyphenyl]prop-2-enamide;N-[5-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-6-methoxy-3-pyridinyl]-2-phenylprop-2-enamide;N-[6-methoxy-5-[(E)-4-methylpent-1-enyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 167571273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).