(3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine

C30H29FN6S — CID 145308333

About (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (PubChem CID 145308333) has the molecular formula C30H29FN6S and a molecular weight of 524.67 g/mol. Its IUPAC name is (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
• PubChem CID: 145308333
• Molecular Formula: C30H29FN6S
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.22
• IUPAC Name: (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)c2c1)NC(=C)CC(C)C
• InChI: InChI=1S/C30H29FN6S/c1-6-19(13-21(7-2)33-18(5)12-17(3)4)20-8-9-24-22(14-20)29(37-36-24)30-34-25-16-32-15-23(28(25)35-30)26-10-11-27(31)38-26/h6-11,13-17,33H,2,5,12H2,1,3-4H3,(H,34,35)(H,36,37)/b19-6+,21-13+
• InChIKey: JXNQLDDZSXAIFA-SGFWIKQWSA-N
• XLogP: 7.99
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine (CID 145308333) is (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)s5)cncc4[nH]3)c2c1)NC(=C)CC(C)C.

What is the InChIKey of (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

The InChIKey is JXNQLDDZSXAIFA-SGFWIKQWSA-N. The full InChI is InChI=1S/C30H29FN6S/c1-6-19(13-21(7-2)33-18(5)12-17(3)4)20-8-9-24-22(14-20)29(37-36-24)30-34-25-16-32-15-23(28(25)35-30)26-10-11-27(31)38-26/h6-11,13-17,33H,2,5,12H2,1,3-4H3,(H,34,35)(H,36,37)/b19-6+,21-13+.

What are the key properties of (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine has a molecular weight of 524.67 g/mol, XLogP of 7.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(4-methylpent-1-en-2-yl)hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145308333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).