[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C66H52F6N12O7 — CID 170323004

IUPAC[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cn(C)nn5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cn(C)nn8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C66H52F6N12O7/c1-81-33-57(77-79-81)37-11-13-41(47(67)23-37)35-89-63-9-5-7-53(75-63)45-31-49(69)43(25-51(45)71)29-61-73-55-17-15-39(27-59(55)83(61)19-21-87-3)65(85)91-66(86)40-16-18-56-60(28-40)84(20-22-88-4)62(74-56)30-44-26-52(72)46(32-50(44)70)54-8-6-10-64(76-54)90-36-42-14-12-38(24-48(42)68)58-34-82(2)80-78-58/h5-18,23-28,31-34H,19-22,29-30,35-36H2,1-4H3
InChIKeyDHIBRZVTAOZIEC-UHFFFAOYSA-N
MW1239.21 g/mol
LogP11.57
Rot. Bonds22

About [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170323004) has the molecular formula C66H52F6N12O7 and a molecular weight of 1239.21 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170323004
Molecular FormulaC66H52F6N12O7
Molecular Weight1239.21 g/mol
Exact Mass1238.40
IUPAC Name[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cn(C)nn5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cn(C)nn8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C66H52F6N12O7/c1-81-33-57(77-79-81)37-11-13-41(47(67)23-37)35-89-63-9-5-7-53(75-63)45-31-49(69)43(25-51(45)71)29-61-73-55-17-15-39(27-59(55)83(61)19-21-87-3)65(85)91-66(86)40-16-18-56-60(28-40)84(20-22-88-4)62(74-56)30-44-26-52(72)46(32-50(44)70)54-8-6-10-64(76-54)90-36-42-14-12-38(24-48(42)68)58-34-82(2)80-78-58/h5-18,23-28,31-34H,19-22,29-30,35-36H2,1-4H3
InChIKeyDHIBRZVTAOZIEC-UHFFFAOYSA-N
XLogP11.57
TPSA203.13 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.21
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170323004) is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cn(C)nn5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cn(C)nn8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is DHIBRZVTAOZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H52F6N12O7/c1-81-33-57(77-79-81)37-11-13-41(47(67)23-37)35-89-63-9-5-7-53(75-63)45-31-49(69)43(25-51(45)71)29-61-73-55-17-15-39(27-59(55)83(61)19-21-87-3)65(85)91-66(86)40-16-18-56-60(28-40)84(20-22-88-4)62(74-56)30-44-26-52(72)46(32-50(44)70)54-8-6-10-64(76-54)90-36-42-14-12-38(24-48(42)68)58-34-82(2)80-78-58/h5-18,23-28,31-34H,19-22,29-30,35-36H2,1-4H3.
What are the key properties of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1239.21 g/mol, XLogP of 11.57, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(1-methyltriazol-4-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).