[2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol

C31H25ClF3N3O5 — CID 166695253

About [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol

[2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol (PubChem CID 166695253) has the molecular formula C31H25ClF3N3O5 and a molecular weight of 612.00 g/mol. Its IUPAC name is [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol.

Molecular Properties

• Compound Name: [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol
• PubChem CID: 166695253
• Molecular Formula: C31H25ClF3N3O5
• Molecular Weight: 612.00 g/mol
• Exact Mass: 611.14
• IUPAC Name: [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol
• SMILES: COCCn1c(Cc2c(F)cc(-c3c(F)ccc4c3OC(C)(c3ccc(Cl)cn3)O4)cc2F)nc2ccc(C(O)O)cc21
• InChI: InChI=1S/C31H25ClF3N3O5/c1-31(26-8-4-18(32)15-36-26)42-25-7-5-20(33)28(29(25)43-31)17-11-21(34)19(22(35)12-17)14-27-37-23-6-3-16(30(39)40)13-24(23)38(27)9-10-41-2/h3-8,11-13,15,30,39-40H,9-10,14H2,1-2H3
• InChIKey: FYJZNEONNUFTOV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 98.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.00
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol?

The IUPAC name of [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol (CID 166695253) is [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol.

What is the SMILES notation for [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol?

The canonical SMILES for [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol is COCCn1c(Cc2c(F)cc(-c3c(F)ccc4c3OC(C)(c3ccc(Cl)cn3)O4)cc2F)nc2ccc(C(O)O)cc21.

What is the InChIKey of [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol?

The InChIKey is FYJZNEONNUFTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N3O5/c1-31(26-8-4-18(32)15-36-26)42-25-7-5-20(33)28(29(25)43-31)17-11-21(34)19(22(35)12-17)14-27-37-23-6-3-16(30(39)40)13-24(23)38(27)9-10-41-2/h3-8,11-13,15,30,39-40H,9-10,14H2,1-2H3.

What are the key properties of [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol?

[2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol has a molecular weight of 612.00 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-(5-chloro-2-pyridinyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol is sourced from PubChem (CID 166695253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).