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

C34H30BrF2N3O4 — CID 166089168

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

methyl 2-[[4-[6-[(4-bromophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate (PubChem CID 166089168) has the molecular formula C34H30BrF2N3O4 and a molecular weight of 662.53 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-bromophenyl)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-[(4-bromophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate
• PubChem CID: 166089168
• Molecular Formula: C34H30BrF2N3O4
• Molecular Weight: 662.53 g/mol
• Exact Mass: 661.14
• IUPAC Name: methyl 2-[[4-[6-[(4-bromophenyl)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(OCc5ccc(Br)cc5)n4)cc3F)n([C@@H]3COCC3(C)C)c2c1
• InChI: InChI=1S/C34H30BrF2N3O4/c1-34(2)19-43-18-30(34)40-29-14-21(33(41)42-3)9-12-28(29)38-31(40)15-22-13-26(37)24(16-25(22)36)27-5-4-6-32(39-27)44-17-20-7-10-23(35)11-8-20/h4-14,16,30H,15,17-19H2,1-3H3/t30-/m1/s1
• InChIKey: BTMXPIIGTOIUEY-SSEXGKCCSA-N
• XLogP: 7.69
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.53
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-bromophenyl)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-[(4-bromophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate (CID 166089168) is methyl 2-[[4-[6-[(4-bromophenyl)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-[(4-bromophenyl)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-[(4-bromophenyl)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(OCc5ccc(Br)cc5)n4)cc3F)n([C@@H]3COCC3(C)C)c2c1.

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

The InChIKey is BTMXPIIGTOIUEY-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H30BrF2N3O4/c1-34(2)19-43-18-30(34)40-29-14-21(33(41)42-3)9-12-28(29)38-31(40)15-22-13-26(37)24(16-25(22)36)27-5-4-6-32(39-27)44-17-20-7-10-23(35)11-8-20/h4-14,16,30H,15,17-19H2,1-3H3/t30-/m1/s1.

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

methyl 2-[[4-[6-[(4-bromophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate has a molecular weight of 662.53 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-bromophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166089168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).