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

C26H26F3N3O2 — CID 166782349

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

1-fluoro-4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 166782349) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-fluoro-4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 166782349
• Molecular Formula: C26H26F3N3O2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.20
• IUPAC Name: 1-fluoro-4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(-n2c(C(C)C)c(C3CCC(F)(C(=O)O)CC3)c3c(F)c4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C26H26F3N3O2/c1-13(2)24-20(15-6-8-26(29,9-7-15)25(33)34)21-19(11-16-12-30-31-23(16)22(21)28)32(24)17-4-5-18(27)14(3)10-17/h4-5,10-13,15H,6-9H2,1-3H3,(H,30,31)(H,33,34)
• InChIKey: OCGKSIVFGCQNEN-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 70.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	6.67
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-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (CID 166782349) is 1-fluoro-4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(C3CCC(F)(C(=O)O)CC3)c3c(F)c4[nH]ncc4cc32)ccc1F.

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

The InChIKey is OCGKSIVFGCQNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-13(2)24-20(15-6-8-26(29,9-7-15)25(33)34)21-19(11-16-12-30-31-23(16)22(21)28)32(24)17-4-5-18(27)14(3)10-17/h4-5,10-13,15H,6-9H2,1-3H3,(H,30,31)(H,33,34).

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

1-fluoro-4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 469.51 g/mol, XLogP of 6.67, 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-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166782349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).