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

C66H50F8N12O7 — CID 170322815

IUPAC[2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C(F)F)c5)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C(F)F)c8)nc7)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C66H50F8N12O7/c1-89-19-17-83-57-23-39(11-15-55(57)79-59(83)25-41-21-49(69)45(27-47(41)67)53-5-3-7-61(81-53)91-35-37-9-13-51(75-29-37)43-31-77-85(33-43)65(71)72)63(87)93-64(88)40-12-16-56-58(24-40)84(18-20-90-2)60(80-56)26-42-22-50(70)46(28-48(42)68)54-6-4-8-62(82-54)92-36-38-10-14-52(76-30-38)44-32-78-86(34-44)66(73)74/h3-16,21-24,27-34,65-66H,17-20,25-26,35-36H2,1-2H3
InChIKeyDDDOWNZCSSQIBM-UHFFFAOYSA-N
MW1275.19 g/mol
LogP13.00
Rot. Bonds24

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

[2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170322815) has the molecular formula C66H50F8N12O7 and a molecular weight of 1275.19 g/mol. Its IUPAC name is [2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170322815
Molecular FormulaC66H50F8N12O7
Molecular Weight1275.19 g/mol
Exact Mass1274.38
IUPAC Name[2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C(F)F)c5)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C(F)F)c8)nc7)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C66H50F8N12O7/c1-89-19-17-83-57-23-39(11-15-55(57)79-59(83)25-41-21-49(69)45(27-47(41)67)53-5-3-7-61(81-53)91-35-37-9-13-51(75-29-37)43-31-77-85(33-43)65(71)72)63(87)93-64(88)40-12-16-56-58(24-40)84(18-20-90-2)60(80-56)26-42-22-50(70)46(28-48(42)68)54-6-4-8-62(82-54)92-36-38-10-14-52(76-30-38)44-32-78-86(34-44)66(73)74/h3-16,21-24,27-34,65-66H,17-20,25-26,35-36H2,1-2H3
InChIKeyDDDOWNZCSSQIBM-UHFFFAOYSA-N
XLogP13.00
TPSA203.13 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.19
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]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-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170322815) is [2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]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)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C(F)F)c8)nc7)n6)cc5F)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is DDDOWNZCSSQIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50F8N12O7/c1-89-19-17-83-57-23-39(11-15-55(57)79-59(83)25-41-21-49(69)45(27-47(41)67)53-5-3-7-61(81-53)91-35-37-9-13-51(75-29-37)43-31-77-85(33-43)65(71)72)63(87)93-64(88)40-12-16-56-58(24-40)84(18-20-90-2)60(80-56)26-42-22-50(70)46(28-48(42)68)54-6-4-8-62(82-54)92-36-38-10-14-52(76-30-38)44-32-78-86(34-44)66(73)74/h3-16,21-24,27-34,65-66H,17-20,25-26,35-36H2,1-2H3.
What are the key properties of [2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1275.19 g/mol, XLogP of 13.00, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170322815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).