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

C38H29F2N5O4 — CID 166088665

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

2-[[2,5-difluoro-4-[6-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088665) has the molecular formula C38H29F2N5O4 and a molecular weight of 657.68 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[6-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088665
• Molecular Formula: C38H29F2N5O4
• Molecular Weight: 657.68 g/mol
• Exact Mass: 657.22
• IUPAC Name: 2-[[2,5-difluoro-4-[6-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1ncc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)cc2)cn1
• InChI: InChI=1S/C38H29F2N5O4/c1-23-41-19-26(20-42-23)10-7-24-5-8-25(9-6-24)22-49-37-4-2-3-33(44-37)30-18-31(39)28(15-32(30)40)17-36-43-34-12-11-27(38(46)47)16-35(34)45(36)21-29-13-14-48-29/h2-6,8-9,11-12,15-16,18-20,29H,13-14,17,21-22H2,1H3,(H,46,47)/t29-/m0/s1
• InChIKey: UMDFLGHLVSQERJ-LJAQVGFWSA-N
• XLogP: 6.53
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2,5-difluoro-4-[6-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088665) is 2-[[2,5-difluoro-4-[6-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cc1ncc(C#Cc2ccc(COc3cccc(-c4cc(F)c(Cc5nc6ccc(C(=O)O)cc6n5C[C@@H]5CCO5)cc4F)n3)cc2)cn1.

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

The InChIKey is UMDFLGHLVSQERJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H29F2N5O4/c1-23-41-19-26(20-42-23)10-7-24-5-8-25(9-6-24)22-49-37-4-2-3-33(44-37)30-18-31(39)28(15-32(30)40)17-36-43-34-12-11-27(38(46)47)16-35(34)45(36)21-29-13-14-48-29/h2-6,8-9,11-12,15-16,18-20,29H,13-14,17,21-22H2,1H3,(H,46,47)/t29-/m0/s1.

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

2-[[2,5-difluoro-4-[6-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 657.68 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,5-difluoro-4-[6-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).