methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

C31H25FN4O4S — CID 164544874

About methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 164544874) has the molecular formula C31H25FN4O4S and a molecular weight of 568.63 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
• PubChem CID: 164544874
• Molecular Formula: C31H25FN4O4S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.16
• IUPAC Name: methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
• SMILES: COC(=O)c1cc2c(nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5)n4)cc3F)n2C[C@@H]2CCO2)s1
• InChI: InChI=1S/C31H25FN4O4S/c1-38-31(37)27-15-26-30(41-27)35-28(36(26)17-23-11-12-39-23)14-21-9-10-22(13-24(21)32)25-3-2-4-29(34-25)40-18-20-7-5-19(16-33)6-8-20/h2-10,13,15,23H,11-12,14,17-18H2,1H3/t23-/m0/s1
• InChIKey: JPCNDFJIWJYERG-QHCPKHFHSA-N
• XLogP: 5.92
• TPSA: 99.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (CID 164544874) is methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is COC(=O)c1cc2c(nc(Cc3ccc(-c4cccc(OCc5ccc(C#N)cc5)n4)cc3F)n2C[C@@H]2CCO2)s1.

What is the InChIKey of methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The InChIKey is JPCNDFJIWJYERG-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H25FN4O4S/c1-38-31(37)27-15-26-30(41-27)35-28(36(26)17-23-11-12-39-23)14-21-9-10-22(13-24(21)32)25-3-2-4-29(34-25)40-18-20-7-5-19(16-33)6-8-20/h2-10,13,15,23H,11-12,14,17-18H2,1H3/t23-/m0/s1.

What are the key properties of methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 164544874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).