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

C38H42FN7S — CID 145251247

About (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145251247) has the molecular formula C38H42FN7S and a molecular weight of 647.87 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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145251247
• Molecular Formula: C38H42FN7S
• Molecular Weight: 647.87 g/mol
• Exact Mass: 647.32
• IUPAC Name: (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-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)nccc4[nH]3)c2n1)NC(=C)C1CCCCC1
• InChI: InChI=1S/C38H42FN7S/c1-7-26(21-30(8-2)42-24(3)27-12-10-9-11-13-27)32-14-15-34-37(44-32)38(46-45-34)35-22-31-33(43-35)16-17-40-36(31)28-18-25(19-29(39)20-28)23-41-47(4,5)6/h7-8,14-22,27,41-43H,2-5,9-13,23H2,1,6H3,(H,45,46)/b26-7+,30-21+
• InChIKey: NIRAROZDXWDXMW-OWHIHJHQSA-N
• XLogP: 8.77
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.87
LogP ≤ 5	8.77
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)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145251247) is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-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)nccc4[nH]3)c2n1)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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is NIRAROZDXWDXMW-OWHIHJHQSA-N. The full InChI is InChI=1S/C38H42FN7S/c1-7-26(21-30(8-2)42-24(3)27-12-10-9-11-13-27)32-14-15-34-37(44-32)38(46-45-34)35-22-31-33(43-35)16-17-40-36(31)28-18-25(19-29(39)20-28)23-41-47(4,5)6/h7-8,14-22,27,41-43H,2-5,9-13,23H2,1,6H3,(H,45,46)/b26-7+,30-21+.

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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 647.87 g/mol, XLogP of 8.77, 11 rotatable bonds, 4 hydrogen bond donors, and 5 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[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145251247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).