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

C32H29FN6 — CID 145308415

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

(3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145308415) has the molecular formula C32H29FN6 and a molecular weight of 516.62 g/mol. Its IUPAC name is (3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145308415
• Molecular Formula: C32H29FN6
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.24
• IUPAC Name: (3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)cc5)cncc4[nH]3)c2c1)NC(=C)CC1CC1
• InChI: InChI=1S/C32H29FN6/c1-4-21(15-25(5-2)35-19(3)14-20-6-7-20)23-10-13-28-26(16-23)31(39-38-28)32-36-29-18-34-17-27(30(29)37-32)22-8-11-24(33)12-9-22/h4-5,8-13,15-18,20,35H,2-3,6-7,14H2,1H3,(H,36,37)(H,38,39)/b21-4+,25-15+
• InChIKey: ILVZTDAIDVDMPH-CDNWXAANSA-N
• XLogP: 7.68
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	7.68
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-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine (CID 145308415) is (3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine.

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

The canonical SMILES for (3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4c(-c5ccc(F)cc5)cncc4[nH]3)c2c1)NC(=C)CC1CC1.

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

The InChIKey is ILVZTDAIDVDMPH-CDNWXAANSA-N. The full InChI is InChI=1S/C32H29FN6/c1-4-21(15-25(5-2)35-19(3)14-20-6-7-20)23-10-13-28-26(16-23)31(39-38-28)32-36-29-18-34-17-27(30(29)37-32)22-8-11-24(33)12-9-22/h4-5,8-13,15-18,20,35H,2-3,6-7,14H2,1H3,(H,36,37)(H,38,39)/b21-4+,25-15+.

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

(3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 516.62 g/mol, XLogP of 7.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(3-cyclopropylprop-1-en-2-yl)-5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145308415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).