(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine

C38H38FN7S — CID 145246270

About (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145246270) has the molecular formula C38H38FN7S and a molecular weight of 643.84 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145246270
• Molecular Formula: C38H38FN7S
• Molecular Weight: 643.84 g/mol
• Exact Mass: 643.29
• IUPAC Name: (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cncc4[nH]3)n[nH]c2cn1)CNCc1ccccc1
• InChI: InChI=1S/C38H38FN7S/c1-6-25(19-40-20-26-11-9-8-10-12-26)13-28(7-2)34-18-32-37(24-42-34)45-46-38(32)35-17-31-33(22-41-23-36(31)44-35)29-14-27(15-30(39)16-29)21-43-47(3,4)5/h6-18,22-24,40,43-44H,1,3-4,19-21H2,2,5H3,(H,45,46)/b25-13+,28-7+
• InChIKey: ATLTVJIWGCENBZ-WDXZQAJESA-N
• XLogP: 7.92
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.84
LogP ≤ 5	7.92
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 (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 145246270) is (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3cc4c(-c5cc(F)cc(CNS(=C)(=C)C)c5)cncc4[nH]3)n[nH]c2cn1)CNCc1ccccc1.

What is the InChIKey of (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine?

The InChIKey is ATLTVJIWGCENBZ-WDXZQAJESA-N. The full InChI is InChI=1S/C38H38FN7S/c1-6-25(19-40-20-26-11-9-8-10-12-26)13-28(7-2)34-18-32-37(24-42-34)45-46-38(32)35-17-31-33(22-41-23-36(31)44-35)29-14-27(15-30(39)16-29)21-43-47(3,4)5/h6-18,22-24,40,43-44H,1,3-4,19-21H2,2,5H3,(H,45,46)/b25-13+,28-7+.

What are the key properties of (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine?

(2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 643.84 g/mol, XLogP of 7.92, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-benzyl-2-ethenyl-4-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145246270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).