1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

C35H36F3N7S — CID 145248485

About 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (PubChem CID 145248485) has the molecular formula C35H36F3N7S and a molecular weight of 643.78 g/mol. Its IUPAC name is 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

Molecular Properties

• Compound Name: 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
• PubChem CID: 145248485
• Molecular Formula: C35H36F3N7S
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.27
• IUPAC Name: 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)nccc4[nH]3)c2c1)CN1CCC(F)(F)C1
• InChI: InChI=1S/C35H36F3N7S/c1-6-22(20-45-11-9-35(37,38)21-45)12-24(7-2)26-16-29-33(43-44-34(29)40-19-26)31-17-28-30(42-31)8-10-39-32(28)25-13-23(14-27(36)15-25)18-41-46(3,4)5/h6-8,10,12-17,19,41-42H,1,3-4,9,11,18,20-21H2,2,5H3,(H,40,43,44)/b22-12+,24-7+
• InChIKey: XOTOZIYPKXYWEP-DZBLXTPWSA-N
• XLogP: 7.47
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
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 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The IUPAC name of 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (CID 145248485) is 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

What is the SMILES notation for 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The canonical SMILES for 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)nccc4[nH]3)c2c1)CN1CCC(F)(F)C1.

What is the InChIKey of 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The InChIKey is XOTOZIYPKXYWEP-DZBLXTPWSA-N. The full InChI is InChI=1S/C35H36F3N7S/c1-6-22(20-45-11-9-35(37,38)21-45)12-24(7-2)26-16-29-33(43-44-34(29)40-19-26)31-17-28-30(42-31)8-10-39-32(28)25-13-23(14-27(36)15-25)18-41-46(3,4)5/h6-8,10,12-17,19,41-42H,1,3-4,9,11,18,20-21H2,2,5H3,(H,40,43,44)/b22-12+,24-7+.

What are the key properties of 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine has a molecular weight of 643.78 g/mol, XLogP of 7.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is sourced from PubChem (CID 145248485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).