[2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane

C22H21BF2N6 — CID 159524506

About [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane

[2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane (PubChem CID 159524506) has the molecular formula C22H21BF2N6 and a molecular weight of 418.26 g/mol. Its IUPAC name is [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane.

Molecular Properties

• Compound Name: [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane
• PubChem CID: 159524506
• Molecular Formula: C22H21BF2N6
• Molecular Weight: 418.26 g/mol
• Exact Mass: 418.19
• IUPAC Name: [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane
• SMILES: [H]/N=B/N1CCc2nc(-c3n[nH]c4cc(-c5cc(F)c(C)cc5CC)cc(F)c34)[nH]c2C1
• InChI: InChI=1S/C22H21BF2N6/c1-3-12-6-11(2)15(24)9-14(12)13-7-16(25)20-18(8-13)29-30-21(20)22-27-17-4-5-31(23-26)10-19(17)28-22/h6-9,26H,3-5,10H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: VYEXXSRKPWILAU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 84.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.26
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane?

The IUPAC name of [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane (CID 159524506) is [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane.

What is the SMILES notation for [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane?

The canonical SMILES for [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane is [H]/N=B/N1CCc2nc(-c3n[nH]c4cc(-c5cc(F)c(C)cc5CC)cc(F)c34)[nH]c2C1.

What is the InChIKey of [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane?

The InChIKey is VYEXXSRKPWILAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BF2N6/c1-3-12-6-11(2)15(24)9-14(12)13-7-16(25)20-18(8-13)29-30-21(20)22-27-17-4-5-31(23-26)10-19(17)28-22/h6-9,26H,3-5,10H2,1-2H3,(H,27,28)(H,29,30).

What are the key properties of [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane?

[2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane has a molecular weight of 418.26 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(2-ethyl-5-fluoro-4-methylphenyl)-4-fluoro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-iminoborane is sourced from PubChem (CID 159524506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).