2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C44H55FN6O4 — CID 178135581

About 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 178135581) has the molecular formula C44H55FN6O4 and a molecular weight of 750.96 g/mol. Its IUPAC name is 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 178135581
• Molecular Formula: C44H55FN6O4
• Molecular Weight: 750.96 g/mol
• Exact Mass: 750.43
• IUPAC Name: 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• SMILES: CCCC(C)(C)OCCC(C)(C)NC(=O)c1ccc2nc(CN3CC4(CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)C4)C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C44H55FN6O4/c1-6-16-43(4,5)55-20-18-42(2,3)49-41(52)31-12-13-37-38(22-31)51(25-34-15-19-53-34)39(47-37)26-50-28-44(29-50)17-14-32(23-44)36-8-7-9-40(48-36)54-27-33-11-10-30(24-46)21-35(33)45/h7-13,21-22,32,34H,6,14-20,23,25-29H2,1-5H3,(H,49,52)/t32?,34-/m0/s1
• InChIKey: KQSGJURWXUMTKE-DDKACPBQSA-N
• XLogP: 8.07
• TPSA: 114.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.96
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 178135581) is 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is CCCC(C)(C)OCCC(C)(C)NC(=O)c1ccc2nc(CN3CC4(CCC(c5cccc(OCc6ccc(C#N)cc6F)n5)C4)C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The InChIKey is KQSGJURWXUMTKE-DDKACPBQSA-N. The full InChI is InChI=1S/C44H55FN6O4/c1-6-16-43(4,5)55-20-18-42(2,3)49-41(52)31-12-13-37-38(22-31)51(25-34-15-19-53-34)39(47-37)26-50-28-44(29-50)17-14-32(23-44)36-8-7-9-40(48-36)54-27-33-11-10-30(24-46)21-35(33)45/h7-13,21-22,32,34H,6,14-20,23,25-29H2,1-5H3,(H,49,52)/t32?,34-/m0/s1.

What are the key properties of 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 750.96 g/mol, XLogP of 8.07, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.4]octan-2-yl]methyl]-N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 178135581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).