[1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C₃₂H₃₂F₃N₅O — CID 177142428

About [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142428) has the molecular formula C₃₂H₃₂F₃N₅O and a molecular weight of 559.64 g/mol. Its IUPAC name is [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 177142428
• Molecular Formula: C₃₂H₃₂F₃N₅O
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.26
• IUPAC Name: [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone
• SMILES: CCC(F)n1c(C2CCN(C(=O)c3ccc4c(c3)c(C)nn4-c3cccc(C(C)(F)F)c3)CC2)nc2ccccc21
• InChI: InChI=1S/C32H32F3N5O/c1-4-29(33)39-28-11-6-5-10-26(28)36-30(39)21-14-16-38(17-15-21)31(41)22-12-13-27-25(18-22)20(2)37-40(27)24-9-7-8-23(19-24)32(3,34)35/h5-13,18-19,21,29H,4,14-17H2,1-3H3
• InChIKey: IJKNDSMDFGNIMP-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 55.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142428) is [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is CCC(F)n1c(C2CCN(C(=O)c3ccc4c(c3)c(C)nn4-c3cccc(C(C)(F)F)c3)CC2)nc2ccccc21.

What is the InChIKey of [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is IJKNDSMDFGNIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O/c1-4-29(33)39-28-11-6-5-10-26(28)36-30(39)21-14-16-38(17-15-21)31(41)22-12-13-27-25(18-22)20(2)37-40(27)24-9-7-8-23(19-24)32(3,34)35/h5-13,18-19,21,29H,4,14-17H2,1-3H3.

What are the key properties of [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone?

[1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 559.64 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(1,1-difluoroethyl)phenyl]-3-methylindazol-5-yl]-[4-[1-(1-fluoropropyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177142428 — identifiers, structure, computed properties (public domain)

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