(3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide

C87H116F9N9O15S4 — CID 159802179

IUPAC(3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide
SMILESCC[C@H](CO)CC(=O)c1cc(/C=C/C2CC(C(C)(F)F)C2)c(OC)cn1.COc1cnc(NS(C)(=O)=O)cc1/C=C/C1(F)CCC(C(C)(F)F)CC1.COc1ncc(NS(C)(=O)=O)cc1/C=C/C1CC(C(C)(F)F)C1.COc1ncc(NS(C)(=O)=O)cc1/C=C/C1CCC(C(C)(F)F)CC1.COc1ncc(NS(C)(=O)=O)cc1C1CC(c2ccc(C)cc2)C1
InChIInChI=1S/C20H27F2NO3.C18H22N2O3S.C17H23F3N2O3S.C17H24F2N2O3S.C15H20F2N2O3S/c1-4-13(12-24)9-18(25)17-10-15(19(26-3)11-23-17)6-5-14-7-16(8-14)20(2,21)22;1-12-4-6-13(7-5-12)14-8-15(9-14)17-10-16(20-24(3,21)22)11-19-18(17)23-2;1-16(18,19)13-5-8-17(20,9-6-13)7-4-12-10-15(22-26(3,23)24)21-11-14(12)25-2;1-17(18,19)14-8-5-12(6-9-14)4-7-13-10-15(21-25(3,22)23)11-20-16(13)24-2;1-15(16,17)12-6-10(7-12)4-5-11-8-13(19-23(3,20)21)9-18-14(11)22-2/h5-6,10-11,13-14,16,24H,4,7-9,12H2,1-3H3;4-7,10-11,14-15,20H,8-9H2,1-3H3;4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,21,22);4,7,10-12,14,21H,5-6,8-9H2,1-3H3;4-5,8-10,12,19H,6-7H2,1-3H3/b6-5+;;2*7-4+;5-4+/t13-,14?,16?;;;;/m0..../s1
InChIKeyNJXVQFFPEZWVJO-CKSXJVIASA-N
MW1827.18 g/mol
LogP18.93
Rot. Bonds32

About (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide

(3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide (PubChem CID 159802179) has the molecular formula C87H116F9N9O15S4 and a molecular weight of 1827.18 g/mol. Its IUPAC name is (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name(3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide
PubChem CID159802179
Molecular FormulaC87H116F9N9O15S4
Molecular Weight1827.18 g/mol
Exact Mass1825.73
IUPAC Name(3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide
SMILESCC[C@H](CO)CC(=O)c1cc(/C=C/C2CC(C(C)(F)F)C2)c(OC)cn1.COc1cnc(NS(C)(=O)=O)cc1/C=C/C1(F)CCC(C(C)(F)F)CC1.COc1ncc(NS(C)(=O)=O)cc1/C=C/C1CC(C(C)(F)F)C1.COc1ncc(NS(C)(=O)=O)cc1/C=C/C1CCC(C(C)(F)F)CC1.COc1ncc(NS(C)(=O)=O)cc1C1CC(c2ccc(C)cc2)C1
InChIInChI=1S/C20H27F2NO3.C18H22N2O3S.C17H23F3N2O3S.C17H24F2N2O3S.C15H20F2N2O3S/c1-4-13(12-24)9-18(25)17-10-15(19(26-3)11-23-17)6-5-14-7-16(8-14)20(2,21)22;1-12-4-6-13(7-5-12)14-8-15(9-14)17-10-16(20-24(3,21)22)11-19-18(17)23-2;1-16(18,19)13-5-8-17(20,9-6-13)7-4-12-10-15(22-26(3,23)24)21-11-14(12)25-2;1-17(18,19)14-8-5-12(6-9-14)4-7-13-10-15(21-25(3,22)23)11-20-16(13)24-2;1-15(16,17)12-6-10(7-12)4-5-11-8-13(19-23(3,20)21)9-18-14(11)22-2/h5-6,10-11,13-14,16,24H,4,7-9,12H2,1-3H3;4-7,10-11,14-15,20H,8-9H2,1-3H3;4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,21,22);4,7,10-12,14,21H,5-6,8-9H2,1-3H3;4-5,8-10,12,19H,6-7H2,1-3H3/b6-5+;;2*7-4+;5-4+/t13-,14?,16?;;;;/m0..../s1
InChIKeyNJXVQFFPEZWVJO-CKSXJVIASA-N
XLogP18.93
TPSA332.58 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001827.18
LogP ≤ 518.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide (CID 159802179) is (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide is CC[C@H](CO)CC(=O)c1cc(/C=C/C2CC(C(C)(F)F)C2)c(OC)cn1.COc1cnc(NS(C)(=O)=O)cc1/C=C/C1(F)CCC(C(C)(F)F)CC1.COc1ncc(NS(C)(=O)=O)cc1/C=C/C1CC(C(C)(F)F)C1.COc1ncc(NS(C)(=O)=O)cc1/C=C/C1CCC(C(C)(F)F)CC1.COc1ncc(NS(C)(=O)=O)cc1C1CC(c2ccc(C)cc2)C1.
What is the InChIKey of (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide?
The InChIKey is NJXVQFFPEZWVJO-CKSXJVIASA-N. The full InChI is InChI=1S/C20H27F2NO3.C18H22N2O3S.C17H23F3N2O3S.C17H24F2N2O3S.C15H20F2N2O3S/c1-4-13(12-24)9-18(25)17-10-15(19(26-3)11-23-17)6-5-14-7-16(8-14)20(2,21)22;1-12-4-6-13(7-5-12)14-8-15(9-14)17-10-16(20-24(3,21)22)11-19-18(17)23-2;1-16(18,19)13-5-8-17(20,9-6-13)7-4-12-10-15(22-26(3,23)24)21-11-14(12)25-2;1-17(18,19)14-8-5-12(6-9-14)4-7-13-10-15(21-25(3,22)23)11-20-16(13)24-2;1-15(16,17)12-6-10(7-12)4-5-11-8-13(19-23(3,20)21)9-18-14(11)22-2/h5-6,10-11,13-14,16,24H,4,7-9,12H2,1-3H3;4-7,10-11,14-15,20H,8-9H2,1-3H3;4,7,10-11,13H,5-6,8-9H2,1-3H3,(H,21,22);4,7,10-12,14,21H,5-6,8-9H2,1-3H3;4-5,8-10,12,19H,6-7H2,1-3H3/b6-5+;;2*7-4+;5-4+/t13-,14?,16?;;;;/m0..../s1.
What are the key properties of (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide?
(3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide has a molecular weight of 1827.18 g/mol, XLogP of 18.93, 32 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-5-methoxy-2-pyridinyl]-3-(hydroxymethyl)pentan-1-one;N-[5-[(E)-2-[3-(1,1-difluoroethyl)cyclobutyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[5-[(E)-2-[4-(1,1-difluoroethyl)cyclohexyl]ethenyl]-6-methoxy-3-pyridinyl]methanesulfonamide;N-[4-[(E)-2-[4-(1,1-difluoroethyl)-1-fluorocyclohexyl]ethenyl]-5-methoxy-2-pyridinyl]methanesulfonamide;N-[6-methoxy-5-[3-(4-methylphenyl)cyclobutyl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 159802179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).