ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C34H37FN6O4 — CID 178135469

About ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 178135469) has the molecular formula C34H37FN6O4 and a molecular weight of 612.71 g/mol. Its IUPAC name is ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 178135469
• Molecular Formula: C34H37FN6O4
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.29
• IUPAC Name: ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: CC.COC(=O)c1ccc2nc(CN3CC4(C3)CN(c3cccc(OCc5ccc(C#N)cc5F)n3)C4)n(CC3CCO3)c2c1
• InChI: InChI=1S/C32H31FN6O4.C2H6/c1-41-31(40)22-7-8-26-27(12-22)39(14-24-9-10-42-24)29(35-26)15-37-17-32(18-37)19-38(20-32)28-3-2-4-30(36-28)43-16-23-6-5-21(13-34)11-25(23)33;1-2/h2-8,11-12,24H,9-10,14-20H2,1H3;1-2H3
• InChIKey: UARKINWIDYIQIL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 105.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 178135469) is ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is CC.COC(=O)c1ccc2nc(CN3CC4(C3)CN(c3cccc(OCc5ccc(C#N)cc5F)n3)C4)n(CC3CCO3)c2c1.

What is the InChIKey of ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is UARKINWIDYIQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4.C2H6/c1-41-31(40)22-7-8-26-27(12-22)39(14-24-9-10-42-24)29(35-26)15-37-17-32(18-37)19-38(20-32)28-3-2-4-30(36-28)43-16-23-6-5-21(13-34)11-25(23)33;1-2/h2-8,11-12,24H,9-10,14-20H2,1H3;1-2H3.

What are the key properties of ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 612.71 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 178135469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).