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

C39H38FN7S — CID 145247139

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

(3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145247139) has the molecular formula C39H38FN7S and a molecular weight of 655.85 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145247139
• Molecular Formula: C39H38FN7S
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.29
• IUPAC Name: (3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cncc4[nH]3)c2c1)NC(=C)Cc1ccccc1
• InChI: InChI=1S/C39H38FN7S/c1-7-28(18-32(8-2)44-25(3)14-26-12-10-9-11-13-26)30-19-34-38(46-47-39(34)42-22-30)36-20-33-35(23-41-24-37(33)45-36)29-15-27(16-31(40)17-29)21-43-48(4,5)6/h7-13,15-20,22-24,43-45H,2-5,14,21H2,1,6H3,(H,42,46,47)/b28-7+,32-18+
• InChIKey: IIBPSJXRPLNYSS-CUHWZPMESA-N
• XLogP: 8.43
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145247139) is (3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine.

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

The canonical SMILES for (3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cncc4[nH]3)c2c1)NC(=C)Cc1ccccc1.

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

The InChIKey is IIBPSJXRPLNYSS-CUHWZPMESA-N. The full InChI is InChI=1S/C39H38FN7S/c1-7-28(18-32(8-2)44-25(3)14-26-12-10-9-11-13-26)30-19-34-38(46-47-39(34)42-22-30)36-20-33-35(23-41-24-37(33)45-36)29-15-27(16-31(40)17-29)21-43-48(4,5)6/h7-13,15-20,22-24,43-45H,2-5,14,21H2,1,6H3,(H,42,46,47)/b28-7+,32-18+.

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

(3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 655.85 g/mol, XLogP of 8.43, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145247139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).