4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile

C30H32F2N4O2 — CID 166558790

About 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile

4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile (PubChem CID 166558790) has the molecular formula C30H32F2N4O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile
• PubChem CID: 166558790
• Molecular Formula: C30H32F2N4O2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile
• SMILES: CC(C)c1c(C2CCC(O)(C#N)CC2)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H32F2N4O2/c1-17(2)27-26(18-8-10-30(38,16-33)11-9-18)21-14-24-19(15-34-36(24)28(37)29(3,4)5)12-25(21)35(27)20-6-7-22(31)23(32)13-20/h6-7,12-15,17-18,38H,8-11H2,1-5H3
• InChIKey: QUXJIQWSEDBOCI-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile?

The IUPAC name of 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile (CID 166558790) is 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile?

The canonical SMILES for 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile is CC(C)c1c(C2CCC(O)(C#N)CC2)c2cc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)c(F)c1.

What is the InChIKey of 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile?

The InChIKey is QUXJIQWSEDBOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O2/c1-17(2)27-26(18-8-10-30(38,16-33)11-9-18)21-14-24-19(15-34-36(24)28(37)29(3,4)5)12-25(21)35(27)20-6-7-22(31)23(32)13-20/h6-7,12-15,17-18,38H,8-11H2,1-5H3.

What are the key properties of 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile?

4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile has a molecular weight of 518.61 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,4-difluorophenyl)-1-(2,2-dimethylpropanoyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-1-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 166558790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).