(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

C39H43FN6S — CID 145252768

About (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145252768) has the molecular formula C39H43FN6S and a molecular weight of 646.88 g/mol. Its IUPAC name is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145252768
• Molecular Formula: C39H43FN6S
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.33
• IUPAC Name: (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cncc4[nH]3)c2c1)NC(=C)C1CCCCC1
• InChI: InChI=1S/C39H43FN6S/c1-7-27(19-32(8-2)43-25(3)28-12-10-9-11-13-28)29-14-15-36-34(20-29)39(46-45-36)37-21-33-35(23-41-24-38(33)44-37)30-16-26(17-31(40)18-30)22-42-47(4,5)6/h7-8,14-21,23-24,28,42-44H,2-5,9-13,22H2,1,6H3,(H,45,46)/b27-7+,32-19+
• InChIKey: NVEOTFGDOLXCJU-RUXWLOROSA-N
• XLogP: 9.37
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145252768) is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cncc4[nH]3)c2c1)NC(=C)C1CCCCC1.

What is the InChIKey of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is NVEOTFGDOLXCJU-RUXWLOROSA-N. The full InChI is InChI=1S/C39H43FN6S/c1-7-27(19-32(8-2)43-25(3)28-12-10-9-11-13-28)29-14-15-36-34(20-29)39(46-45-36)37-21-33-35(23-41-24-38(33)44-37)30-16-26(17-31(40)18-30)22-42-47(4,5)6/h7-8,14-21,23-24,28,42-44H,2-5,9-13,22H2,1,6H3,(H,45,46)/b27-7+,32-19+.

What are the key properties of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 646.88 g/mol, XLogP of 9.37, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145252768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).