methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C33H35FN6O5 — CID 169080763

About methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 169080763) has the molecular formula C33H35FN6O5 and a molecular weight of 614.68 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 169080763
• Molecular Formula: C33H35FN6O5
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.27
• IUPAC Name: methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc([C@H](C)N3CCN(c4cc(OC)cc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H35FN6O5/c1-21(32-36-28-7-6-23(33(41)43-3)15-29(28)40(32)19-25-8-13-44-25)38-9-11-39(12-10-38)30-16-26(42-2)17-31(37-30)45-20-24-5-4-22(18-35)14-27(24)34/h4-7,14-17,21,25H,8-13,19-20H2,1-3H3/t21-,25-/m0/s1
• InChIKey: CPSDOBVSXRIACW-OFVILXPXSA-N
• XLogP: 4.49
• TPSA: 114.97 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 169080763) is methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc([C@H](C)N3CCN(c4cc(OC)cc(OCc5ccc(C#N)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is CPSDOBVSXRIACW-OFVILXPXSA-N. The full InChI is InChI=1S/C33H35FN6O5/c1-21(32-36-28-7-6-23(33(41)43-3)15-29(28)40(32)19-25-8-13-44-25)38-9-11-39(12-10-38)30-16-26(42-2)17-31(37-30)45-20-24-5-4-22(18-35)14-27(24)34/h4-7,14-17,21,25H,8-13,19-20H2,1-3H3/t21-,25-/m0/s1.

What are the key properties of methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 614.68 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-1-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-4-methoxy-2-pyridinyl]piperazin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 169080763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).