methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C33H35FN6O4 — CID 178135620

About methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 178135620) has the molecular formula C33H35FN6O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 178135620
• Molecular Formula: C33H35FN6O4
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.27
• IUPAC Name: methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CC4(C3)CN(C3C=CC=C(OCc5ccc(C#N)cc5F)N3C)C4)n(CC3CCO3)c2c1
• InChI: InChI=1S/C33H35FN6O4/c1-37-30(4-3-5-31(37)44-17-24-7-6-22(14-35)12-26(24)34)39-20-33(21-39)18-38(19-33)16-29-36-27-9-8-23(32(41)42-2)13-28(27)40(29)15-25-10-11-43-25/h3-9,12-13,25,30H,10-11,15-21H2,1-2H3
• InChIKey: IIUCIZRHJFSZMH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 96.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 178135620) is methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC4(C3)CN(C3C=CC=C(OCc5ccc(C#N)cc5F)N3C)C4)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is IIUCIZRHJFSZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O4/c1-37-30(4-3-5-31(37)44-17-24-7-6-22(14-35)12-26(24)34)39-20-33(21-39)18-38(19-33)16-29-36-27-9-8-23(32(41)42-2)13-28(27)40(29)15-25-10-11-43-25/h3-9,12-13,25,30H,10-11,15-21H2,1-2H3.

What are the key properties of methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 598.68 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-1-methyl-2H-pyridin-2-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 178135620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).