1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid

C25H24F3N3O2 — CID 166782352

About 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid

1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 166782352) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 166782352
• Molecular Formula: C25H24F3N3O2
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.18
• IUPAC Name: 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)c1c(C2CCC(F)(C(=O)O)CC2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C25H24F3N3O2/c1-13(2)23-19(14-7-9-25(28,10-8-14)24(32)33)20-18(11-15-12-29-30-22(15)21(20)27)31(23)17-5-3-16(26)4-6-17/h3-6,11-14H,7-10H2,1-2H3,(H,29,30)(H,32,33)
• InChIKey: DSDXNAPRCJFUAO-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 70.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (CID 166782352) is 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is CC(C)c1c(C2CCC(F)(C(=O)O)CC2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?

The InChIKey is DSDXNAPRCJFUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-13(2)23-19(14-7-9-25(28,10-8-14)24(32)33)20-18(11-15-12-29-30-22(15)21(20)27)31(23)17-5-3-16(26)4-6-17/h3-6,11-14H,7-10H2,1-2H3,(H,29,30)(H,32,33).

What are the key properties of 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?

1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 455.48 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-4-[8-fluoro-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166782352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).