5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane

C76H84F4N14 — CID 145248526

About 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane

5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane (PubChem CID 145248526) has the molecular formula C76H84F4N14 and a molecular weight of 1269.60 g/mol. Its IUPAC name is 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane.

Molecular Properties

• Compound Name: 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane
• PubChem CID: 145248526
• Molecular Formula: C76H84F4N14
• Molecular Weight: 1269.60 g/mol
• Exact Mass: 1268.69
• IUPAC Name: 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(CCCN(C)n6nc(-c7cc8c(-c9cc(F)cc(CCCN(C)C)c9)nccc8[nH]7)c7cc(C(/C=C(\C=C)NC(=C)C8CCCCC8)=C/C)cnc76)c5)nccc4[nH]3)c2c1)CN1CCC(F)(F)C1.CC
• InChI: InChI=1S/C74H78F4N14.C2H6/c1-9-47(44-91-29-24-74(77,78)45-91)30-50(10-2)55-38-62-70(86-87-72(62)81-42-55)66-40-60-64(84-66)22-25-79-68(60)54-32-49(34-58(76)36-54)19-17-28-90(8)92-73-63(39-56(43-82-73)51(11-3)37-59(12-4)83-46(5)52-20-14-13-15-21-52)71(88-92)67-41-61-65(85-67)23-26-80-69(61)53-31-48(33-57(75)35-53)18-16-27-89(6)7;1-2/h9-12,22-23,25-26,30-43,52,83-85H,1,4-5,13-21,24,27-29,44-45H2,2-3,6-8H3,(H,81,86,87);1-2H3/b47-30+,50-10+,51-11+,59-37+
• InChIKey: VXWRRTHDRUTWAM-XETAEXBSSA-N
• XLogP: 17.14
• TPSA: 151.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.60
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane?

The IUPAC name of 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane (CID 145248526) is 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane.

What is the SMILES notation for 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane?

The canonical SMILES for 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(CCCN(C)n6nc(-c7cc8c(-c9cc(F)cc(CCCN(C)C)c9)nccc8[nH]7)c7cc(C(/C=C(\C=C)NC(=C)C8CCCCC8)=C/C)cnc76)c5)nccc4[nH]3)c2c1)CN1CCC(F)(F)C1.CC.

What is the InChIKey of 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane?

The InChIKey is VXWRRTHDRUTWAM-XETAEXBSSA-N. The full InChI is InChI=1S/C74H78F4N14.C2H6/c1-9-47(44-91-29-24-74(77,78)45-91)30-50(10-2)55-38-62-70(86-87-72(62)81-42-55)66-40-60-64(84-66)22-25-79-68(60)54-32-49(34-58(76)36-54)19-17-28-90(8)92-73-63(39-56(43-82-73)51(11-3)37-59(12-4)83-46(5)52-20-14-13-15-21-52)71(88-92)67-41-61-65(85-67)23-26-80-69(61)53-31-48(33-57(75)35-53)18-16-27-89(6)7;1-2/h9-12,22-23,25-26,30-43,52,83-85H,1,4-5,13-21,24,27-29,44-45H2,2-3,6-8H3,(H,81,86,87);1-2H3/b47-30+,50-10+,51-11+,59-37+;.

What are the key properties of 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane?

5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane has a molecular weight of 1269.60 g/mol, XLogP of 17.14, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane is sourced from PubChem (CID 145248526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).