(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C33H33FN6 — CID 145249622

About (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145249622) has the molecular formula C33H33FN6 and a molecular weight of 532.67 g/mol. Its IUPAC name is (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145249622
• Molecular Formula: C33H33FN6
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.28
• IUPAC Name: (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-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(-c3nc4c(-c5ccc(F)cc5)cccc4[nH]3)c2n1)NC(=C)CC(C)(C)C
• InChI: InChI=1S/C33H33FN6/c1-7-21(18-24(8-2)35-20(3)19-33(4,5)6)26-16-17-28-30(36-26)31(40-39-28)32-37-27-11-9-10-25(29(27)38-32)22-12-14-23(34)15-13-22/h7-18,35H,2-3,19H2,1,4-6H3,(H,37,38)(H,39,40)/b21-7+,24-18+
• InChIKey: AJLLDDNCAPVUPM-MTBADJBLSA-N
• XLogP: 8.32
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145249622) is (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-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-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-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(-c3nc4c(-c5ccc(F)cc5)cccc4[nH]3)c2n1)NC(=C)CC(C)(C)C.

What is the InChIKey of (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is AJLLDDNCAPVUPM-MTBADJBLSA-N. The full InChI is InChI=1S/C33H33FN6/c1-7-21(18-24(8-2)35-20(3)19-33(4,5)6)26-16-17-28-30(36-26)31(40-39-28)32-37-27-11-9-10-25(29(27)38-32)22-12-14-23(34)15-13-22/h7-18,35H,2-3,19H2,1,4-6H3,(H,37,38)(H,39,40)/b21-7+,24-18+.

What are the key properties of (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 532.67 g/mol, XLogP of 8.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(4,4-dimethylpent-1-en-2-yl)-5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145249622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).