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

C44H50ClF2N9O6 — CID 171353066

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(OCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C44H50ClF2N9O6/c45-44(46,47)62-32-10-8-30(9-11-32)50-41(58)29-26-34(36-14-17-49-52-36)40(48-27-29)55-19-15-31(16-20-55)54-23-21-53(22-24-54)18-3-1-2-4-25-61-38-7-5-6-33-35(38)28-56(43(33)60)37-12-13-39(57)51-42(37)59/h5-11,14,17,26-27,31,37H,1-4,12-13,15-16,18-25,28H2,(H,49,52)(H,50,58)(H,51,57,59)
InChIKeyJCIUBIAGCLOJFN-UHFFFAOYSA-N
MW874.39 g/mol
LogP5.88
Rot. Bonds16

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171353066) has the molecular formula C44H50ClF2N9O6 and a molecular weight of 874.39 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171353066
Molecular FormulaC44H50ClF2N9O6
Molecular Weight874.39 g/mol
Exact Mass873.35
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(OCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C44H50ClF2N9O6/c45-44(46,47)62-32-10-8-30(9-11-32)50-41(58)29-26-34(36-14-17-49-52-36)40(48-27-29)55-19-15-31(16-20-55)54-23-21-53(22-24-54)18-3-1-2-4-25-61-38-7-5-6-33-35(38)28-56(43(33)60)37-12-13-39(57)51-42(37)59/h5-11,14,17,26-27,31,37H,1-4,12-13,15-16,18-25,28H2,(H,49,52)(H,50,58)(H,51,57,59)
InChIKeyJCIUBIAGCLOJFN-UHFFFAOYSA-N
XLogP5.88
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.39
LogP ≤ 55.88
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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171353066) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2Cc3c(OCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is JCIUBIAGCLOJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50ClF2N9O6/c45-44(46,47)62-32-10-8-30(9-11-32)50-41(58)29-26-34(36-14-17-49-52-36)40(48-27-29)55-19-15-31(16-20-55)54-23-21-53(22-24-54)18-3-1-2-4-25-61-38-7-5-6-33-35(38)28-56(43(33)60)37-12-13-39(57)51-42(37)59/h5-11,14,17,26-27,31,37H,1-4,12-13,15-16,18-25,28H2,(H,49,52)(H,50,58)(H,51,57,59).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 874.39 g/mol, XLogP of 5.88, 16 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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]hexyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171353066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).