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

C28H27F3N4O2 — CID 168754507

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

4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid (PubChem CID 168754507) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid
• PubChem CID: 168754507
• Molecular Formula: C28H27F3N4O2
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: 4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid
• SMILES: Cc1cc(-n2c(C(C)(C)CC#N)c(C3CCC(F)(C(=O)O)CC3)c3c(F)c4[nH]ncc4cc32)ccc1F
• InChI: InChI=1S/C28H27F3N4O2/c1-15-12-18(4-5-19(15)29)35-20-13-17-14-33-34-24(17)23(30)22(20)21(25(35)27(2,3)10-11-32)16-6-8-28(31,9-7-16)26(36)37/h4-5,12-14,16H,6-10H2,1-3H3,(H,33,34)(H,36,37)
• InChIKey: QPAUXQSSDOIYOQ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 94.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid (CID 168754507) is 4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid is Cc1cc(-n2c(C(C)(C)CC#N)c(C3CCC(F)(C(=O)O)CC3)c3c(F)c4[nH]ncc4cc32)ccc1F.

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

The InChIKey is QPAUXQSSDOIYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-15-12-18(4-5-19(15)29)35-20-13-17-14-33-34-24(17)23(30)22(20)21(25(35)27(2,3)10-11-32)16-6-8-28(31,9-7-16)26(36)37/h4-5,12-14,16H,6-10H2,1-3H3,(H,33,34)(H,36,37).

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

4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid has a molecular weight of 508.54 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-cyano-2-methylpropan-2-yl)-8-fluoro-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 168754507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).