2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

C34H30F2N6O4 — CID 166089677

About 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (PubChem CID 166089677) has the molecular formula C34H30F2N6O4 and a molecular weight of 624.65 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 166089677
• Molecular Formula: C34H30F2N6O4
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.23
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid
• SMILES: Cn1nnc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5[C@@H]5COCC5(C)C)cc4F)n3)cc21
• InChI: InChI=1S/C34H30F2N6O4/c1-34(2)18-45-17-30(34)42-29-13-20(33(43)44)8-10-26(29)37-31(42)14-21-12-24(36)22(15-23(21)35)25-5-4-6-32(38-25)46-16-19-7-9-27-28(11-19)41(3)40-39-27/h4-13,15,30H,14,16-18H2,1-3H3,(H,43,44)/t30-/m1/s1
• InChIKey: NLWPURLXOIHSCH-SSEXGKCCSA-N
• XLogP: 6.12
• TPSA: 117.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid (CID 166089677) is 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is Cn1nnc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5[C@@H]5COCC5(C)C)cc4F)n3)cc21.

What is the InChIKey of 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

The InChIKey is NLWPURLXOIHSCH-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H30F2N6O4/c1-34(2)18-45-17-30(34)42-29-13-20(33(43)44)8-10-26(29)37-31(42)14-21-12-24(36)22(15-23(21)35)25-5-4-6-32(38-25)46-16-19-7-9-27-28(11-19)41(3)40-39-27/h4-13,15,30H,14,16-18H2,1-3H3,(H,43,44)/t30-/m1/s1.

What are the key properties of 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid has a molecular weight of 624.65 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[(3-methylbenzotriazol-5-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).