methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate

C33H28ClF3N4O4 — CID 166089265

About methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate (PubChem CID 166089265) has the molecular formula C33H28ClF3N4O4 and a molecular weight of 637.06 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate
• PubChem CID: 166089265
• Molecular Formula: C33H28ClF3N4O4
• Molecular Weight: 637.06 g/mol
• Exact Mass: 636.18
• IUPAC Name: methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(Cl)cc5F)n4)cc3F)n([C@@H]3COCC3(C)C)c2c1
• InChI: InChI=1S/C33H28ClF3N4O4/c1-33(2)17-44-16-28(33)41-27-10-18(32(42)43-3)7-8-26(27)39-30(41)11-19-9-24(37)21(12-22(19)35)25-5-4-6-31(40-25)45-15-20-14-38-29(34)13-23(20)36/h4-10,12-14,28H,11,15-17H2,1-3H3/t28-/m1/s1
• InChIKey: CTSYPXNCEGOIQV-MUUNZHRXSA-N
• XLogP: 7.12
• TPSA: 88.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.06
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate (CID 166089265) is methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cnc(Cl)cc5F)n4)cc3F)n([C@@H]3COCC3(C)C)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate?

The InChIKey is CTSYPXNCEGOIQV-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H28ClF3N4O4/c1-33(2)17-44-16-28(33)41-27-10-18(32(42)43-3)7-8-26(27)39-30(41)11-19-9-24(37)21(12-22(19)35)25-5-4-6-31(40-25)45-15-20-14-38-29(34)13-23(20)36/h4-10,12-14,28H,11,15-17H2,1-3H3/t28-/m1/s1.

What are the key properties of methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate has a molecular weight of 637.06 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(6-chloro-4-fluoro-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166089265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).