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

C68H54F6N10O7 — CID 170323134

IUPAC[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5ccnn5C)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8ccnn8C)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C68H54F6N10O7/c1-81-59(19-21-75-81)39-11-13-43(49(69)27-39)37-89-65-9-5-7-55(79-65)47-35-51(71)45(29-53(47)73)33-63-77-57-17-15-41(31-61(57)83(63)23-25-87-3)67(85)91-68(86)42-16-18-58-62(32-42)84(24-26-88-4)64(78-58)34-46-30-54(74)48(36-52(46)72)56-8-6-10-66(80-56)90-38-44-14-12-40(28-50(44)70)60-20-22-76-82(60)2/h5-22,27-32,35-36H,23-26,33-34,37-38H2,1-4H3
InChIKeyWHMFHGFUOQGEMB-UHFFFAOYSA-N
MW1237.23 g/mol
LogP12.78
Rot. Bonds22

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

[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170323134) has the molecular formula C68H54F6N10O7 and a molecular weight of 1237.23 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170323134
Molecular FormulaC68H54F6N10O7
Molecular Weight1237.23 g/mol
Exact Mass1236.41
IUPAC Name[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5ccnn5C)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8ccnn8C)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C68H54F6N10O7/c1-81-59(19-21-75-81)39-11-13-43(49(69)27-39)37-89-65-9-5-7-55(79-65)47-35-51(71)45(29-53(47)73)33-63-77-57-17-15-41(31-61(57)83(63)23-25-87-3)67(85)91-68(86)42-16-18-58-62(32-42)84(24-26-88-4)64(78-58)34-46-30-54(74)48(36-52(46)72)56-8-6-10-66(80-56)90-38-44-14-12-40(28-50(44)70)60-20-22-76-82(60)2/h5-22,27-32,35-36H,23-26,33-34,37-38H2,1-4H3
InChIKeyWHMFHGFUOQGEMB-UHFFFAOYSA-N
XLogP12.78
TPSA177.35 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.23
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170323134) is [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5ccnn5C)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8ccnn8C)cc7F)n6)cc5F)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is WHMFHGFUOQGEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54F6N10O7/c1-81-59(19-21-75-81)39-11-13-43(49(69)27-39)37-89-65-9-5-7-55(79-65)47-35-51(71)45(29-53(47)73)33-63-77-57-17-15-41(31-61(57)83(63)23-25-87-3)67(85)91-68(86)42-16-18-58-62(32-42)84(24-26-88-4)64(78-58)34-46-30-54(74)48(36-52(46)72)56-8-6-10-66(80-56)90-38-44-14-12-40(28-50(44)70)60-20-22-76-82(60)2/h5-22,27-32,35-36H,23-26,33-34,37-38H2,1-4H3.
What are the key properties of [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1237.23 g/mol, XLogP of 12.78, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).