[2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C68H50F10N10O7 — CID 170322901

IUPAC[2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C(F)F)c5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C(F)F)c8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C68H50F10N10O7/c1-91-19-17-85-59-25-39(13-15-57(59)81-61(85)27-43-23-53(73)47(29-51(43)71)55-5-3-7-63(83-55)93-35-41-11-9-37(21-49(41)69)45-31-79-87(33-45)67(75)76)65(89)95-66(90)40-14-16-58-60(26-40)86(18-20-92-2)62(82-58)28-44-24-54(74)48(30-52(44)72)56-6-4-8-64(84-56)94-36-42-12-10-38(22-50(42)70)46-32-80-88(34-46)68(77)78/h3-16,21-26,29-34,67-68H,17-20,27-28,35-36H2,1-2H3
InChIKeyYEPYAZPDXOGCRC-UHFFFAOYSA-N
MW1309.19 g/mol
LogP14.49
Rot. Bonds24

About [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170322901) has the molecular formula C68H50F10N10O7 and a molecular weight of 1309.19 g/mol. Its IUPAC name is [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170322901
Molecular FormulaC68H50F10N10O7
Molecular Weight1309.19 g/mol
Exact Mass1308.37
IUPAC Name[2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C(F)F)c5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C(F)F)c8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C68H50F10N10O7/c1-91-19-17-85-59-25-39(13-15-57(59)81-61(85)27-43-23-53(73)47(29-51(43)71)55-5-3-7-63(83-55)93-35-41-11-9-37(21-49(41)69)45-31-79-87(33-45)67(75)76)65(89)95-66(90)40-14-16-58-60(26-40)86(18-20-92-2)62(82-58)28-44-24-54(74)48(30-52(44)72)56-6-4-8-64(84-56)94-36-42-12-10-38(22-50(42)70)46-32-80-88(34-46)68(77)78/h3-16,21-26,29-34,67-68H,17-20,27-28,35-36H2,1-2H3
InChIKeyYEPYAZPDXOGCRC-UHFFFAOYSA-N
XLogP14.49
TPSA177.35 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.19
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170322901) is [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C(F)F)c5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C(F)F)c8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is YEPYAZPDXOGCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50F10N10O7/c1-91-19-17-85-59-25-39(13-15-57(59)81-61(85)27-43-23-53(73)47(29-51(43)71)55-5-3-7-63(83-55)93-35-41-11-9-37(21-49(41)69)45-31-79-87(33-45)67(75)76)65(89)95-66(90)40-14-16-58-60(26-40)86(18-20-92-2)62(82-58)28-44-24-54(74)48(30-52(44)72)56-6-4-8-64(84-56)94-36-42-12-10-38(22-50(42)70)46-32-80-88(34-46)68(77)78/h3-16,21-26,29-34,67-68H,17-20,27-28,35-36H2,1-2H3.
What are the key properties of [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1309.19 g/mol, XLogP of 14.49, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170322901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).