(2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide

C113H128F5N13O15 — CID 167704418

IUPAC(2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(/C=C/C2CCC(C)(F)CC2)c2ocnc2c1.C=CC(=O)Nc1cnc(OC)c(-c2ccc(C(C)C)cc2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/[C@@H]2CC[C@@H](C(C)(F)F)OC2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/[C@H]2CC[C@H](C)OC2)c1.C=CC(=O)Nc1cnc2ccnc(OC3CCC(C(C)(F)F)CC3)c2c1.CC(C)c1ccc(-c2cc(NC(=O)[C@@]3(C)CO3)c(C#N)c3c2OCC3)cc1
InChIInChI=1S/C22H22N2O3.C19H21F2N3O2.C19H21FN2O2.C18H22F2N2O3.C18H20N2O2.C17H22N2O3/c1-13(2)14-4-6-15(7-5-14)17-10-19(24-21(25)22(3)12-27-22)18(11-23)16-8-9-26-20(16)17;1-3-17(25)24-13-10-15-16(23-11-13)8-9-22-18(15)26-14-6-4-12(5-7-14)19(2,20)21;1-3-17(23)22-15-10-14(18-16(11-15)21-12-24-18)5-4-13-6-8-19(2,20)9-7-13;1-4-16(23)22-14-9-13(17(24-3)21-10-14)7-5-12-6-8-15(25-11-12)18(2,19)20;1-5-17(21)20-15-10-16(18(22-4)19-11-15)14-8-6-13(7-9-14)12(2)3;1-4-16(20)19-15-9-14(17(21-3)18-10-15)8-7-13-6-5-12(2)22-11-13/h4-7,10,13H,8-9,12H2,1-3H3,(H,24,25);3,8-12,14H,1,4-7H2,2H3,(H,24,25);3-5,10-13H,1,6-9H2,2H3,(H,22,23);4-5,7,9-10,12,15H,1,6,8,11H2,2-3H3,(H,22,23);5-12H,1H2,2-4H3,(H,20,21);4,7-10,12-13H,1,5-6,11H2,2-3H3,(H,19,20)/b;;5-4+;7-5+;;8-7+/t22-;;;12-,15+;;12-,13+/m1..1.0/s1
InChIKeyYWOZGIXYEIKXOZ-AVQFPEINSA-N
MW2003.33 g/mol
LogP23.97
Rot. Bonds29

About (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide

(2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide (PubChem CID 167704418) has the molecular formula C113H128F5N13O15 and a molecular weight of 2003.33 g/mol. Its IUPAC name is (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide
PubChem CID167704418
Molecular FormulaC113H128F5N13O15
Molecular Weight2003.33 g/mol
Exact Mass2001.96
IUPAC Name(2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(/C=C/C2CCC(C)(F)CC2)c2ocnc2c1.C=CC(=O)Nc1cnc(OC)c(-c2ccc(C(C)C)cc2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/[C@@H]2CC[C@@H](C(C)(F)F)OC2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/[C@H]2CC[C@H](C)OC2)c1.C=CC(=O)Nc1cnc2ccnc(OC3CCC(C(C)(F)F)CC3)c2c1.CC(C)c1ccc(-c2cc(NC(=O)[C@@]3(C)CO3)c(C#N)c3c2OCC3)cc1
InChIInChI=1S/C22H22N2O3.C19H21F2N3O2.C19H21FN2O2.C18H22F2N2O3.C18H20N2O2.C17H22N2O3/c1-13(2)14-4-6-15(7-5-14)17-10-19(24-21(25)22(3)12-27-22)18(11-23)16-8-9-26-20(16)17;1-3-17(25)24-13-10-15-16(23-11-13)8-9-22-18(15)26-14-6-4-12(5-7-14)19(2,20)21;1-3-17(23)22-15-10-14(18-16(11-15)21-12-24-18)5-4-13-6-8-19(2,20)9-7-13;1-4-16(23)22-14-9-13(17(24-3)21-10-14)7-5-12-6-8-15(25-11-12)18(2,19)20;1-5-17(21)20-15-10-16(18(22-4)19-11-15)14-8-6-13(7-9-14)12(2)3;1-4-16(20)19-15-9-14(17(21-3)18-10-15)8-7-13-6-5-12(2)22-11-13/h4-7,10,13H,8-9,12H2,1-3H3,(H,24,25);3,8-12,14H,1,4-7H2,2H3,(H,24,25);3-5,10-13H,1,6-9H2,2H3,(H,22,23);4-5,7,9-10,12,15H,1,6,8,11H2,2-3H3,(H,22,23);5-12H,1H2,2-4H3,(H,20,21);4,7-10,12-13H,1,5-6,11H2,2-3H3,(H,19,20)/b;;5-4+;7-5+;;8-7+/t22-;;;12-,15+;;12-,13+/m1..1.0/s1
InChIKeyYWOZGIXYEIKXOZ-AVQFPEINSA-N
XLogP23.97
TPSA366.01 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002003.33
LogP ≤ 523.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide (CID 167704418) is (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(/C=C/C2CCC(C)(F)CC2)c2ocnc2c1.C=CC(=O)Nc1cnc(OC)c(-c2ccc(C(C)C)cc2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/[C@@H]2CC[C@@H](C(C)(F)F)OC2)c1.C=CC(=O)Nc1cnc(OC)c(/C=C/[C@H]2CC[C@H](C)OC2)c1.C=CC(=O)Nc1cnc2ccnc(OC3CCC(C(C)(F)F)CC3)c2c1.CC(C)c1ccc(-c2cc(NC(=O)[C@@]3(C)CO3)c(C#N)c3c2OCC3)cc1.
What is the InChIKey of (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is YWOZGIXYEIKXOZ-AVQFPEINSA-N. The full InChI is InChI=1S/C22H22N2O3.C19H21F2N3O2.C19H21FN2O2.C18H22F2N2O3.C18H20N2O2.C17H22N2O3/c1-13(2)14-4-6-15(7-5-14)17-10-19(24-21(25)22(3)12-27-22)18(11-23)16-8-9-26-20(16)17;1-3-17(25)24-13-10-15-16(23-11-13)8-9-22-18(15)26-14-6-4-12(5-7-14)19(2,20)21;1-3-17(23)22-15-10-14(18-16(11-15)21-12-24-18)5-4-13-6-8-19(2,20)9-7-13;1-4-16(23)22-14-9-13(17(24-3)21-10-14)7-5-12-6-8-15(25-11-12)18(2,19)20;1-5-17(21)20-15-10-16(18(22-4)19-11-15)14-8-6-13(7-9-14)12(2)3;1-4-16(20)19-15-9-14(17(21-3)18-10-15)8-7-13-6-5-12(2)22-11-13/h4-7,10,13H,8-9,12H2,1-3H3,(H,24,25);3,8-12,14H,1,4-7H2,2H3,(H,24,25);3-5,10-13H,1,6-9H2,2H3,(H,22,23);4-5,7,9-10,12,15H,1,6,8,11H2,2-3H3,(H,22,23);5-12H,1H2,2-4H3,(H,20,21);4,7-10,12-13H,1,5-6,11H2,2-3H3,(H,19,20)/b;;5-4+;7-5+;;8-7+/t22-;;;12-,15+;;12-,13+/m1..1.0/s1.
What are the key properties of (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide?
(2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 2003.33 g/mol, XLogP of 23.97, 29 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methyloxirane-2-carboxamide;N-[5-[4-(1,1-difluoroethyl)cyclohexyl]oxy-1,6-naphthyridin-3-yl]prop-2-enamide;N-[5-[(E)-2-[(3S,6S)-6-(1,1-difluoroethyl)oxan-3-yl]ethenyl]-6-methoxy-3-pyridinyl]prop-2-enamide;N-[7-[(E)-2-(4-fluoro-4-methylcyclohexyl)ethenyl]-1,3-benzoxazol-5-yl]prop-2-enamide;N-[6-methoxy-5-[(E)-2-[(3R,6S)-6-methyloxan-3-yl]ethenyl]-3-pyridinyl]prop-2-enamide;N-[6-methoxy-5-(4-propan-2-ylphenyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 167704418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).