(3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine

C28H26FN7 — CID 145035816

About (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145035816) has the molecular formula C28H26FN7 and a molecular weight of 479.56 g/mol. Its IUPAC name is (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
• PubChem CID: 145035816
• Molecular Formula: C28H26FN7
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.22
• IUPAC Name: (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(-c3nc4nccc(-c5ccncc5)c4[nH]3)n[nH]c2cc1F)NC(C)C
• InChI: InChI=1S/C28H26FN7/c1-5-17(13-19(6-2)32-16(3)4)21-14-22-24(15-23(21)29)35-36-26(22)28-33-25-20(9-12-31-27(25)34-28)18-7-10-30-11-8-18/h5-16,32H,2H2,1,3-4H3,(H,35,36)(H,31,33,34)/b17-5+,19-13+
• InChIKey: PDOMHZZYABFUFH-HIUVPPCPSA-N
• XLogP: 6.17
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	6.17
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-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine (CID 145035816) is (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1cc2c(-c3nc4nccc(-c5ccncc5)c4[nH]3)n[nH]c2cc1F)NC(C)C.

What is the InChIKey of (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

The InChIKey is PDOMHZZYABFUFH-HIUVPPCPSA-N. The full InChI is InChI=1S/C28H26FN7/c1-5-17(13-19(6-2)32-16(3)4)21-14-22-24(15-23(21)29)35-36-26(22)28-33-25-20(9-12-31-27(25)34-28)18-7-10-30-11-8-18/h5-16,32H,2H2,1,3-4H3,(H,35,36)(H,31,33,34)/b17-5+,19-13+.

What are the key properties of (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 479.56 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[6-fluoro-3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazol-5-yl]-N-propan-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145035816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).