[4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid

C36H42BClF2N6O9 — CID 123591603

IUPAC[4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid
SMILESCc1cc(C(=O)NCCOCCOCCOCCn2nccc2-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CCC(O)C2)ccc1B(O)O
InChIInChI=1S/C36H42BClF2N6O9/c1-24-20-25(2-7-31(24)37(50)51)34(48)41-11-14-52-16-18-54-19-17-53-15-13-46-32(8-10-43-46)30-21-26(22-42-33(30)45-12-9-28(47)23-45)35(49)44-27-3-5-29(6-4-27)55-36(38,39)40/h2-8,10,20-22,28,47,50-51H,9,11-19,23H2,1H3,(H,41,48)(H,44,49)
InChIKeyAFGYGKWSJZIRMZ-UHFFFAOYSA-N
MW787.03 g/mol
LogP2.40
Rot. Bonds20

About [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid

[4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid (PubChem CID 123591603) has the molecular formula C36H42BClF2N6O9 and a molecular weight of 787.03 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid
PubChem CID123591603
Molecular FormulaC36H42BClF2N6O9
Molecular Weight787.03 g/mol
Exact Mass786.28
IUPAC Name[4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid
SMILESCc1cc(C(=O)NCCOCCOCCOCCn2nccc2-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CCC(O)C2)ccc1B(O)O
InChIInChI=1S/C36H42BClF2N6O9/c1-24-20-25(2-7-31(24)37(50)51)34(48)41-11-14-52-16-18-54-19-17-53-15-13-46-32(8-10-43-46)30-21-26(22-42-33(30)45-12-9-28(47)23-45)35(49)44-27-3-5-29(6-4-27)55-36(38,39)40/h2-8,10,20-22,28,47,50-51H,9,11-19,23H2,1H3,(H,41,48)(H,44,49)
InChIKeyAFGYGKWSJZIRMZ-UHFFFAOYSA-N
XLogP2.40
TPSA189.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.03
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid?
The IUPAC name of [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid (CID 123591603) is [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid.
What is the SMILES notation for [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid?
The canonical SMILES for [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid is Cc1cc(C(=O)NCCOCCOCCOCCn2nccc2-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2CCC(O)C2)ccc1B(O)O.
What is the InChIKey of [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid?
The InChIKey is AFGYGKWSJZIRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42BClF2N6O9/c1-24-20-25(2-7-31(24)37(50)51)34(48)41-11-14-52-16-18-54-19-17-53-15-13-46-32(8-10-43-46)30-21-26(22-42-33(30)45-12-9-28(47)23-45)35(49)44-27-3-5-29(6-4-27)55-36(38,39)40/h2-8,10,20-22,28,47,50-51H,9,11-19,23H2,1H3,(H,41,48)(H,44,49).
What are the key properties of [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid?
[4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid has a molecular weight of 787.03 g/mol, XLogP of 2.40, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-[2-[5-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]boronic acid is sourced from PubChem (CID 123591603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).