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

C37H37ClF2N8O6 — CID 171356512

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(OCCCCN4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C37H37ClF2N8O6/c38-37(39,40)54-25-8-6-24(7-9-25)43-34(50)23-20-27(29-12-13-42-45-29)33(41-21-23)47-17-15-46(16-18-47)14-1-2-19-53-31-5-3-4-26-28(31)22-48(36(26)52)30-10-11-32(49)44-35(30)51/h3-9,12-13,20-21,30H,1-2,10-11,14-19,22H2,(H,42,45)(H,43,50)(H,44,49,51)
InChIKeyVSVOTERCSAVSDO-UHFFFAOYSA-N
MW763.20 g/mol
LogP4.63
Rot. Bonds13

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]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-oxo-3H-isoindol-4-yl]oxy]butyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171356512) has the molecular formula C37H37ClF2N8O6 and a molecular weight of 763.20 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]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-oxo-3H-isoindol-4-yl]oxy]butyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171356512
Molecular FormulaC37H37ClF2N8O6
Molecular Weight763.20 g/mol
Exact Mass762.25
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(OCCCCN4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C37H37ClF2N8O6/c38-37(39,40)54-25-8-6-24(7-9-25)43-34(50)23-20-27(29-12-13-42-45-29)33(41-21-23)47-17-15-46(16-18-47)14-1-2-19-53-31-5-3-4-26-28(31)22-48(36(26)52)30-10-11-32(49)44-35(30)51/h3-9,12-13,20-21,30H,1-2,10-11,14-19,22H2,(H,42,45)(H,43,50)(H,44,49,51)
InChIKeyVSVOTERCSAVSDO-UHFFFAOYSA-N
XLogP4.63
TPSA162.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.20
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-oxo-3H-isoindol-4-yl]oxy]butyl]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-oxo-3H-isoindol-4-yl]oxy]butyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171356512) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]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-oxo-3H-isoindol-4-yl]oxy]butyl]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-oxo-3H-isoindol-4-yl]oxy]butyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2Cc3c(OCCCCN4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)cccc3C2=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-oxo-3H-isoindol-4-yl]oxy]butyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is VSVOTERCSAVSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClF2N8O6/c38-37(39,40)54-25-8-6-24(7-9-25)43-34(50)23-20-27(29-12-13-42-45-29)33(41-21-23)47-17-15-46(16-18-47)14-1-2-19-53-31-5-3-4-26-28(31)22-48(36(26)52)30-10-11-32(49)44-35(30)51/h3-9,12-13,20-21,30H,1-2,10-11,14-19,22H2,(H,42,45)(H,43,50)(H,44,49,51).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]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-oxo-3H-isoindol-4-yl]oxy]butyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 763.20 g/mol, XLogP of 4.63, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-oxo-3H-isoindol-4-yl]oxy]butyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171356512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).