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

C39H38ClF2N9O7 — CID 171348295

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C39H38ClF2N9O7/c40-39(41,42)58-25-10-8-24(9-11-25)46-35(54)23-21-27(28-14-16-45-48-28)34(44-22-23)50-19-17-49(18-20-50)32(53)7-2-1-3-15-43-29-6-4-5-26-33(29)38(57)51(37(26)56)30-12-13-31(52)47-36(30)55/h4-6,8-11,14,16,21-22,30,43H,1-3,7,12-13,15,17-20H2,(H,45,48)(H,46,54)(H,47,52,55)
InChIKeyYHEWSKMOYCIYPJ-UHFFFAOYSA-N
MW818.24 g/mol
LogP4.61
Rot. Bonds14

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171348295) has the molecular formula C39H38ClF2N9O7 and a molecular weight of 818.24 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171348295
Molecular FormulaC39H38ClF2N9O7
Molecular Weight818.24 g/mol
Exact Mass817.26
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C39H38ClF2N9O7/c40-39(41,42)58-25-10-8-24(9-11-25)46-35(54)23-21-27(28-14-16-45-48-28)34(44-22-23)50-19-17-49(18-20-50)32(53)7-2-1-3-15-43-29-6-4-5-26-33(29)38(57)51(37(26)56)30-12-13-31(52)47-36(30)55/h4-6,8-11,14,16,21-22,30,43H,1-3,7,12-13,15,17-20H2,(H,45,48)(H,46,54)(H,47,52,55)
InChIKeyYHEWSKMOYCIYPJ-UHFFFAOYSA-N
XLogP4.61
TPSA199.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.24
LogP ≤ 54.61
H-Bond Donors ≤ 54
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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171348295) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is YHEWSKMOYCIYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClF2N9O7/c40-39(41,42)58-25-10-8-24(9-11-25)46-35(54)23-21-27(28-14-16-45-48-28)34(44-22-23)50-19-17-49(18-20-50)32(53)7-2-1-3-15-43-29-6-4-5-26-33(29)38(57)51(37(26)56)30-12-13-31(52)47-36(30)55/h4-6,8-11,14,16,21-22,30,43H,1-3,7,12-13,15,17-20H2,(H,45,48)(H,46,54)(H,47,52,55).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 818.24 g/mol, XLogP of 4.61, 14 rotatable bonds, 4 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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171348295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).