methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C31H29F2N5O4 — CID 166496957

About methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 166496957) has the molecular formula C31H29F2N5O4 and a molecular weight of 573.60 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 166496957
• Molecular Formula: C31H29F2N5O4
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.22
• IUPAC Name: methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: [C-]#[N+]c1ccc(OCc2nc(N3CC[C@@H](Cc4nc5ccc(C(=O)OC)cc5n4C[C@@H]4CCO4)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C31H29F2N5O4/c1-34-21-4-7-28(24(33)15-21)42-18-26-23(32)5-8-29(36-26)37-11-9-19(16-37)13-30-35-25-6-3-20(31(39)40-2)14-27(25)38(30)17-22-10-12-41-22/h3-8,14-15,19,22H,9-13,16-18H2,2H3/t19-,22-/m0/s1
• InChIKey: ZGYLJRDWMVXLGY-UGKGYDQZSA-N
• XLogP: 5.48
• TPSA: 83.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 166496957) is methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is [C-]#[N+]c1ccc(OCc2nc(N3CC[C@@H](Cc4nc5ccc(C(=O)OC)cc5n4C[C@@H]4CCO4)C3)ccc2F)c(F)c1.

What is the InChIKey of methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is ZGYLJRDWMVXLGY-UGKGYDQZSA-N. The full InChI is InChI=1S/C31H29F2N5O4/c1-34-21-4-7-28(24(33)15-21)42-18-26-23(32)5-8-29(36-26)37-11-9-19(16-37)13-30-35-25-6-3-20(31(39)40-2)14-27(25)38(30)17-22-10-12-41-22/h3-8,14-15,19,22H,9-13,16-18H2,2H3/t19-,22-/m0/s1.

What are the key properties of methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 573.60 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3S)-1-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]pyrrolidin-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166496957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).