[2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate

C66H54Cl2F6N8O9 — CID 170322804

IUPAC[2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
SMILESCOc1nc(Cl)ccc1COc1cccc(-c2cc(F)c(Cc3nc4c(F)cc(C(=O)OC(=O)c5cc(F)c6nc(Cc7cc(F)c(-c8cccc(OCc9ccc(Cl)nc9OC)n8)cc7F)n(C7COCC7(C)C)c6c5)cc4n3C3COCC3(C)C)cc2F)n1
InChIInChI=1S/C66H54Cl2F6N8O9/c1-65(2)31-87-29-51(65)81-49-21-37(19-45(73)59(49)79-55(81)23-35-17-43(71)39(25-41(35)69)47-9-7-11-57(75-47)89-27-33-13-15-53(67)77-61(33)85-5)63(83)91-64(84)38-20-46(74)60-50(22-38)82(52-30-88-32-66(52,3)4)56(80-60)24-36-18-44(72)40(26-42(36)70)48-10-8-12-58(76-48)90-28-34-14-16-54(68)78-62(34)86-6/h7-22,25-26,51-52H,23-24,27-32H2,1-6H3
InChIKeyUNTPFQJLXRUWIB-UHFFFAOYSA-N
MW1288.10 g/mol
LogP13.99
Rot. Bonds18

About [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate

[2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate (PubChem CID 170322804) has the molecular formula C66H54Cl2F6N8O9 and a molecular weight of 1288.10 g/mol. Its IUPAC name is [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
PubChem CID170322804
Molecular FormulaC66H54Cl2F6N8O9
Molecular Weight1288.10 g/mol
Exact Mass1286.33
IUPAC Name[2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate
SMILESCOc1nc(Cl)ccc1COc1cccc(-c2cc(F)c(Cc3nc4c(F)cc(C(=O)OC(=O)c5cc(F)c6nc(Cc7cc(F)c(-c8cccc(OCc9ccc(Cl)nc9OC)n8)cc7F)n(C7COCC7(C)C)c6c5)cc4n3C3COCC3(C)C)cc2F)n1
InChIInChI=1S/C66H54Cl2F6N8O9/c1-65(2)31-87-29-51(65)81-49-21-37(19-45(73)59(49)79-55(81)23-35-17-43(71)39(25-41(35)69)47-9-7-11-57(75-47)89-27-33-13-15-53(67)77-61(33)85-5)63(83)91-64(84)38-20-46(74)60-50(22-38)82(52-30-88-32-66(52,3)4)56(80-60)24-36-18-44(72)40(26-42(36)70)48-10-8-12-58(76-48)90-28-34-14-16-54(68)78-62(34)86-6/h7-22,25-26,51-52H,23-24,27-32H2,1-6H3
InChIKeyUNTPFQJLXRUWIB-UHFFFAOYSA-N
XLogP13.99
TPSA185.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.10
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?
The IUPAC name of [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate (CID 170322804) is [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?
The canonical SMILES for [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate is COc1nc(Cl)ccc1COc1cccc(-c2cc(F)c(Cc3nc4c(F)cc(C(=O)OC(=O)c5cc(F)c6nc(Cc7cc(F)c(-c8cccc(OCc9ccc(Cl)nc9OC)n8)cc7F)n(C7COCC7(C)C)c6c5)cc4n3C3COCC3(C)C)cc2F)n1.
What is the InChIKey of [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?
The InChIKey is UNTPFQJLXRUWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54Cl2F6N8O9/c1-65(2)31-87-29-51(65)81-49-21-37(19-45(73)59(49)79-55(81)23-35-17-43(71)39(25-41(35)69)47-9-7-11-57(75-47)89-27-33-13-15-53(67)77-61(33)85-5)63(83)91-64(84)38-20-46(74)60-50(22-38)82(52-30-88-32-66(52,3)4)56(80-60)24-36-18-44(72)40(26-42(36)70)48-10-8-12-58(76-48)90-28-34-14-16-54(68)78-62(34)86-6/h7-22,25-26,51-52H,23-24,27-32H2,1-6H3.
What are the key properties of [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate?
[2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate has a molecular weight of 1288.10 g/mol, XLogP of 13.99, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carbonyl] 2-[[4-[6-[(6-chloro-2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylate is sourced from PubChem (CID 170322804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).