3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile

C31H29F2N5O2 — CID 175861178

About 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 175861178) has the molecular formula C31H29F2N5O2 and a molecular weight of 541.60 g/mol. Its IUPAC name is 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile
• PubChem CID: 175861178
• Molecular Formula: C31H29F2N5O2
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile
• SMILES: N#Cc1ccc(COc2nc(N3CCC4(CC3)CC4c3nc4ccccc4n3C[C@@H]3CCO3)ccc2F)c(F)c1
• InChI: InChI=1S/C31H29F2N5O2/c32-24-7-8-28(36-30(24)40-19-21-6-5-20(17-34)15-25(21)33)37-12-10-31(11-13-37)16-23(31)29-35-26-3-1-2-4-27(26)38(29)18-22-9-14-39-22/h1-8,15,22-23H,9-14,16,18-19H2/t22-,23?/m0/s1
• InChIKey: KHWQUULPXJCBIB-NQCNTLBGSA-N
• XLogP: 5.72
• TPSA: 76.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile?

The IUPAC name of 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile (CID 175861178) is 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile?

The canonical SMILES for 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile is N#Cc1ccc(COc2nc(N3CCC4(CC3)CC4c3nc4ccccc4n3C[C@@H]3CCO3)ccc2F)c(F)c1.

What is the InChIKey of 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile?

The InChIKey is KHWQUULPXJCBIB-NQCNTLBGSA-N. The full InChI is InChI=1S/C31H29F2N5O2/c32-24-7-8-28(36-30(24)40-19-21-6-5-20(17-34)15-25(21)33)37-12-10-31(11-13-37)16-23(31)29-35-26-3-1-2-4-27(26)38(29)18-22-9-14-39-22/h1-8,15,22-23H,9-14,16,18-19H2/t22-,23?/m0/s1.

What are the key properties of 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile?

3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 541.60 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[[3-fluoro-6-[2-[1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]-6-azaspiro[2.5]octan-6-yl]-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 175861178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).