N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C37H33ClF2N8O8 — CID 171349657

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(OCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C37H33ClF2N8O8/c38-37(39,40)56-23-8-6-22(7-9-23)43-33(51)21-19-25(26-12-13-42-45-26)32(41-20-21)47-16-14-46(15-17-47)30(50)5-2-18-55-28-4-1-3-24-31(28)36(54)48(35(24)53)27-10-11-29(49)44-34(27)52/h1,3-4,6-9,12-13,19-20,27H,2,5,10-11,14-18H2,(H,42,45)(H,43,51)(H,44,49,52)
InChIKeyMJGXTGHPGFIILA-UHFFFAOYSA-N
MW791.17 g/mol
LogP3.80
Rot. Bonds12

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171349657) has the molecular formula C37H33ClF2N8O8 and a molecular weight of 791.17 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171349657
Molecular FormulaC37H33ClF2N8O8
Molecular Weight791.17 g/mol
Exact Mass790.21
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(OCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C37H33ClF2N8O8/c38-37(39,40)56-23-8-6-22(7-9-23)43-33(51)21-19-25(26-12-13-42-45-26)32(41-20-21)47-16-14-46(15-17-47)30(50)5-2-18-55-28-4-1-3-24-31(28)36(54)48(35(24)53)27-10-11-29(49)44-34(27)52/h1,3-4,6-9,12-13,19-20,27H,2,5,10-11,14-18H2,(H,42,45)(H,43,51)(H,44,49,52)
InChIKeyMJGXTGHPGFIILA-UHFFFAOYSA-N
XLogP3.80
TPSA196.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.17
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171349657) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(OCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is MJGXTGHPGFIILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF2N8O8/c38-37(39,40)56-23-8-6-22(7-9-23)43-33(51)21-19-25(26-12-13-42-45-26)32(41-20-21)47-16-14-46(15-17-47)30(50)5-2-18-55-28-4-1-3-24-31(28)36(54)48(35(24)53)27-10-11-29(49)44-34(27)52/h1,3-4,6-9,12-13,19-20,27H,2,5,10-11,14-18H2,(H,42,45)(H,43,51)(H,44,49,52).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 791.17 g/mol, XLogP of 3.80, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171349657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).