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

C66H54F4N12O7 — CID 170322887

IUPAC[2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5ccnn5C)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8ccnn8C)nc7)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C66H54F4N12O7/c1-79-57(19-21-73-79)53-15-11-39(35-71-53)37-87-63-9-5-7-51(77-63)45-33-47(67)43(27-49(45)69)31-61-75-55-17-13-41(29-59(55)81(61)23-25-85-3)65(83)89-66(84)42-14-18-56-60(30-42)82(24-26-86-4)62(76-56)32-44-28-50(70)46(34-48(44)68)52-8-6-10-64(78-52)88-38-40-12-16-54(72-36-40)58-20-22-74-80(58)2/h5-22,27-30,33-36H,23-26,31-32,37-38H2,1-4H3
InChIKeyKCWODKUIEVVCAQ-UHFFFAOYSA-N
MW1203.23 g/mol
LogP11.29
Rot. Bonds22

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

[2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170322887) has the molecular formula C66H54F4N12O7 and a molecular weight of 1203.23 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170322887
Molecular FormulaC66H54F4N12O7
Molecular Weight1203.23 g/mol
Exact Mass1202.42
IUPAC Name[2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5ccnn5C)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8ccnn8C)nc7)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C66H54F4N12O7/c1-79-57(19-21-73-79)53-15-11-39(35-71-53)37-87-63-9-5-7-51(77-63)45-33-47(67)43(27-49(45)69)31-61-75-55-17-13-41(29-59(55)81(61)23-25-85-3)65(83)89-66(84)42-14-18-56-60(30-42)82(24-26-86-4)62(76-56)32-44-28-50(70)46(34-48(44)68)52-8-6-10-64(78-52)88-38-40-12-16-54(72-36-40)58-20-22-74-80(58)2/h5-22,27-30,33-36H,23-26,31-32,37-38H2,1-4H3
InChIKeyKCWODKUIEVVCAQ-UHFFFAOYSA-N
XLogP11.29
TPSA203.13 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.23
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170322887) is [2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5ccnn5C)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8ccnn8C)nc7)n6)cc5F)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is KCWODKUIEVVCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54F4N12O7/c1-79-57(19-21-73-79)53-15-11-39(35-71-53)37-87-63-9-5-7-51(77-63)45-33-47(67)43(27-49(45)69)31-61-75-55-17-13-41(29-59(55)81(61)23-25-85-3)65(83)89-66(84)42-14-18-56-60(30-42)82(24-26-86-4)62(76-56)32-44-28-50(70)46(34-48(44)68)52-8-6-10-64(78-52)88-38-40-12-16-54(72-36-40)58-20-22-74-80(58)2/h5-22,27-30,33-36H,23-26,31-32,37-38H2,1-4H3.
What are the key properties of [2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1203.23 g/mol, XLogP of 11.29, 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-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170322887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).