(E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide

C125H125F5N14O16S3 — CID 163534296

IUPAC(E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Cc3cccnc3)cc2)cc1.CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2.Nc1cccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)n1.O=C(/C=C/c1cccnc1)CCCCCC1CCN(C(=O)c2ccccc2)CC1.O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
InChIInChI=1S/C35H29F3N4O3.C25H30N2O2.C24H26N2O3S.C21H15F2N3O3S.C20H25N3O5S/c36-27-10-8-23(9-11-27)30-20-25(22-4-6-24(7-5-22)34(44)42-16-14-35(37,38)15-17-42)18-26-19-29(45-33(26)30)21-40-32(43)13-12-28-2-1-3-31(39)41-28;28-24(14-13-22-9-7-17-26-20-22)12-6-1-3-8-21-15-18-27(19-16-21)25(29)23-10-4-2-5-11-23;1-24(2,3)21-10-12-22(13-11-21)30(28,29)26-17-18-6-8-20(9-7-18)23(27)15-19-5-4-14-25-16-19;22-16-9-17(23)11-19(10-16)30(28,29)18-4-1-14(2-5-18)12-25-21(27)15-3-6-20-24-7-8-26(20)13-15;1-20(2,25)14-29(26,27)22-17-6-5-16-12-23(9-7-15(16)10-17)19(24)13-28-18-4-3-8-21-11-18/h1-13,18-20H,14-17,21H2,(H2,39,41)(H,40,43);2,4-5,7,9-11,13-14,17,20-21H,1,3,6,8,12,15-16,18-19H2;4-14,16,26H,15,17H2,1-3H3;1-11,13H,12H2,(H,25,27);3-6,8,10-11,22,25H,7,9,12-14H2,1-2H3/b13-12+;14-13+;;;
InChIKeyDVQLASQRVAUKNK-LPZAKSAVSA-N
MW2270.65 g/mol
LogP21.47
Rot. Bonds35

About (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide

(E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide (PubChem CID 163534296) has the molecular formula C125H125F5N14O16S3 and a molecular weight of 2270.65 g/mol. Its IUPAC name is (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name(E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide
PubChem CID163534296
Molecular FormulaC125H125F5N14O16S3
Molecular Weight2270.65 g/mol
Exact Mass2268.85
IUPAC Name(E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Cc3cccnc3)cc2)cc1.CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2.Nc1cccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)n1.O=C(/C=C/c1cccnc1)CCCCCC1CCN(C(=O)c2ccccc2)CC1.O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1
InChIInChI=1S/C35H29F3N4O3.C25H30N2O2.C24H26N2O3S.C21H15F2N3O3S.C20H25N3O5S/c36-27-10-8-23(9-11-27)30-20-25(22-4-6-24(7-5-22)34(44)42-16-14-35(37,38)15-17-42)18-26-19-29(45-33(26)30)21-40-32(43)13-12-28-2-1-3-31(39)41-28;28-24(14-13-22-9-7-17-26-20-22)12-6-1-3-8-21-15-18-27(19-16-21)25(29)23-10-4-2-5-11-23;1-24(2,3)21-10-12-22(13-11-21)30(28,29)26-17-18-6-8-20(9-7-18)23(27)15-19-5-4-14-25-16-19;22-16-9-17(23)11-19(10-16)30(28,29)18-4-1-14(2-5-18)12-25-21(27)15-3-6-20-24-7-8-26(20)13-15;1-20(2,25)14-29(26,27)22-17-6-5-16-12-23(9-7-15(16)10-17)19(24)13-28-18-4-3-8-21-11-18/h1-13,18-20H,14-17,21H2,(H2,39,41)(H,40,43);2,4-5,7,9-11,13-14,17,20-21H,1,3,6,8,12,15-16,18-19H2;4-14,16,26H,15,17H2,1-3H3;1-11,13H,12H2,(H,25,27);3-6,8,10-11,22,25H,7,9,12-14H2,1-2H3/b13-12+;14-13+;;;
InChIKeyDVQLASQRVAUKNK-LPZAKSAVSA-N
XLogP21.47
TPSA417.23 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002270.65
LogP ≤ 521.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide with MolForge

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Related Compounds

5-tert-butyl-1,3-dihydroinden-2-one;6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one;4-tert-butyl-N,N-dimethylbenzamide;4-tert-butyl-N,N-dimethylbenzenesulfonamide;5-tert-butyl-N,N-dimethylpyridin-2-amine;1-tert-butyl-4-ethylbenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorophenol;6-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indole;7-tert-butyl-4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazine;6-tert-butyl-1-methylindazole;4-tert-butyl-N-(methyl-methylidene-oxo-lambda6-sulfanyl)aniline;1-tert-butyl-4-methylsulfonylbenzene;(3-tert-butylphenyl)-(4-methylpiperazin-1-yl)methanone;1-(4-tert-butylphenyl)sulfonyl-4-methylpiperazine
CID 159228487

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide?
The IUPAC name of (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide (CID 163534296) is (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide.
What is the SMILES notation for (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide?
The canonical SMILES for (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Cc3cccnc3)cc2)cc1.CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2.Nc1cccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)n1.O=C(/C=C/c1cccnc1)CCCCCC1CCN(C(=O)c2ccccc2)CC1.O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1.
What is the InChIKey of (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide?
The InChIKey is DVQLASQRVAUKNK-LPZAKSAVSA-N. The full InChI is InChI=1S/C35H29F3N4O3.C25H30N2O2.C24H26N2O3S.C21H15F2N3O3S.C20H25N3O5S/c36-27-10-8-23(9-11-27)30-20-25(22-4-6-24(7-5-22)34(44)42-16-14-35(37,38)15-17-42)18-26-19-29(45-33(26)30)21-40-32(43)13-12-28-2-1-3-31(39)41-28;28-24(14-13-22-9-7-17-26-20-22)12-6-1-3-8-21-15-18-27(19-16-21)25(29)23-10-4-2-5-11-23;1-24(2,3)21-10-12-22(13-11-21)30(28,29)26-17-18-6-8-20(9-7-18)23(27)15-19-5-4-14-25-16-19;22-16-9-17(23)11-19(10-16)30(28,29)18-4-1-14(2-5-18)12-25-21(27)15-3-6-20-24-7-8-26(20)13-15;1-20(2,25)14-29(26,27)22-17-6-5-16-12-23(9-7-15(16)10-17)19(24)13-28-18-4-3-8-21-11-18/h1-13,18-20H,14-17,21H2,(H2,39,41)(H,40,43);2,4-5,7,9-11,13-14,17,20-21H,1,3,6,8,12,15-16,18-19H2;4-14,16,26H,15,17H2,1-3H3;1-11,13H,12H2,(H,25,27);3-6,8,10-11,22,25H,7,9,12-14H2,1-2H3/b13-12+;14-13+;;;.
What are the key properties of (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide?
(E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide has a molecular weight of 2270.65 g/mol, XLogP of 21.47, 35 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-2-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-8-(1-benzoylpiperidin-4-yl)-1-pyridin-3-yloct-1-en-3-one;4-tert-butyl-N-[[4-(2-pyridin-3-ylacetyl)phenyl]methyl]benzenesulfonamide;N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide;2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide is sourced from PubChem (CID 163534296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).