(E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide

C81H67F9N10O8S — CID 157056288

About (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide

(E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide (PubChem CID 157056288) has the molecular formula C81H67F9N10O8S and a molecular weight of 1511.54 g/mol. Its IUPAC name is (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide
• PubChem CID: 157056288
• Molecular Formula: C81H67F9N10O8S
• Molecular Weight: 1511.54 g/mol
• Exact Mass: 1510.47
• IUPAC Name: (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide
• SMILES: CC(C)(C)/C=C(\C#N)C(=O)O.CC/C=C(\C)C(=O)Nc1ccc(F)c(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(N)ccc3F)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(N)ccc3F)cc12
• InChI: InChI=1S/C27H20F3N3O3S.C26H22F3N3O2.C20H14F3N3O.C8H11NO2/c1-15-3-6-19(7-4-15)37(34,35)33-14-23(21-10-17(28)11-25(30)26(21)36-2)22-9-16(13-32-27(22)33)20-12-18(31)5-8-24(20)29;1-4-5-14(2)26(33)32-17-6-7-22(28)18(11-17)15-8-20-21(13-31-25(20)30-12-15)19-9-16(27)10-23(29)24(19)34-3;1-27-19-14(5-11(21)6-18(19)23)16-9-26-20-15(16)4-10(8-25-20)13-7-12(24)2-3-17(13)22;1-8(2,3)4-6(5-9)7(10)11/h3-14H,31H2,1-2H3;5-13H,4H2,1-3H3,(H,30,31)(H,32,33);2-9H,24H2,1H3,(H,25,26);4H,1-3H3,(H,10,11)/b;14-5+;;6-4+
• InChIKey: AAUJCNSMFAMYSO-XVTSBWQHSA-N
• XLogP: 19.01
• TPSA: 279.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1511.54
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide?

The IUPAC name of (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide (CID 157056288) is (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide.

What is the SMILES notation for (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide?

The canonical SMILES for (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide is CC(C)(C)/C=C(\C#N)C(=O)O.CC/C=C(\C)C(=O)Nc1ccc(F)c(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1.COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3cc(N)ccc3F)cc12.COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cc(N)ccc3F)cc12.

What is the InChIKey of (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide?

The InChIKey is AAUJCNSMFAMYSO-XVTSBWQHSA-N. The full InChI is InChI=1S/C27H20F3N3O3S.C26H22F3N3O2.C20H14F3N3O.C8H11NO2/c1-15-3-6-19(7-4-15)37(34,35)33-14-23(21-10-17(28)11-25(30)26(21)36-2)22-9-16(13-32-27(22)33)20-12-18(31)5-8-24(20)29;1-4-5-14(2)26(33)32-17-6-7-22(28)18(11-17)15-8-20-21(13-31-25(20)30-12-15)19-9-16(27)10-23(29)24(19)34-3;1-27-19-14(5-11(21)6-18(19)23)16-9-26-20-15(16)4-10(8-25-20)13-7-12(24)2-3-17(13)22;1-8(2,3)4-6(5-9)7(10)11/h3-14H,31H2,1-2H3;5-13H,4H2,1-3H3,(H,30,31)(H,32,33);2-9H,24H2,1H3,(H,25,26);4H,1-3H3,(H,10,11)/b;14-5+;;6-4+.

What are the key properties of (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide?

(E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide has a molecular weight of 1511.54 g/mol, XLogP of 19.01, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-4,4-dimethylpent-2-enoic acid;3-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluoroaniline;(E)-N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-fluorophenyl]-2-methylpent-2-enamide is sourced from PubChem (CID 157056288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).