(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C33H33FN6S — CID 145254521

About (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145254521) has the molecular formula C33H33FN6S and a molecular weight of 564.73 g/mol. Its IUPAC name is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-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-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145254521
• Molecular Formula: C33H33FN6S
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.25
• IUPAC Name: (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-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([nH]3)SNC=C4c3ccccc3F)c2n1)NC(=C)C1CCCCC1
• InChI: InChI=1S/C33H33FN6S/c1-4-21(17-23(5-2)36-20(3)22-11-7-6-8-12-22)28-15-16-29-31(37-28)32(40-39-29)30-18-25-26(19-35-41-33(25)38-30)24-13-9-10-14-27(24)34/h4-5,9-10,13-19,22,35-36,38H,2-3,6-8,11-12H2,1H3,(H,39,40)/b21-4+,23-17+
• InChIKey: ZZQVANOJLGGOKR-AUNADVNHSA-N
• XLogP: 8.25
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-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-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145254521) is (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-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-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-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-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-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([nH]3)SNC=C4c3ccccc3F)c2n1)NC(=C)C1CCCCC1.

What is the InChIKey of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is ZZQVANOJLGGOKR-AUNADVNHSA-N. The full InChI is InChI=1S/C33H33FN6S/c1-4-21(17-23(5-2)36-20(3)22-11-7-6-8-12-22)28-15-16-29-31(37-28)32(40-39-29)30-18-25-26(19-35-41-33(25)38-30)24-13-9-10-14-27(24)34/h4-5,9-10,13-19,22,35-36,38H,2-3,6-8,11-12H2,1H3,(H,39,40)/b21-4+,23-17+.

What are the key properties of (3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 564.73 g/mol, XLogP of 8.25, 8 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-(2-fluorophenyl)-2,7-dihydropyrrolo[3,2-e]thiazin-6-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145254521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).