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

C35H30ClF2N9O7 — CID 171342056

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C35H30ClF2N9O7/c36-35(37,38)54-21-6-4-20(5-7-21)42-31(50)19-16-23(24-10-11-41-44-24)30(40-17-19)46-14-12-45(13-15-46)28(49)18-39-25-3-1-2-22-29(25)34(53)47(33(22)52)26-8-9-27(48)43-32(26)51/h1-7,10-11,16-17,26,39H,8-9,12-15,18H2,(H,41,44)(H,42,50)(H,43,48,51)
InChIKeyHAGZCIKLYHUTBU-UHFFFAOYSA-N
MW762.13 g/mol
LogP3.05
Rot. Bonds10

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

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171342056) has the molecular formula C35H30ClF2N9O7 and a molecular weight of 762.13 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171342056
Molecular FormulaC35H30ClF2N9O7
Molecular Weight762.13 g/mol
Exact Mass761.19
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C35H30ClF2N9O7/c36-35(37,38)54-21-6-4-20(5-7-21)42-31(50)19-16-23(24-10-11-41-44-24)30(40-17-19)46-14-12-45(13-15-46)28(49)18-39-25-3-1-2-22-29(25)34(53)47(33(22)52)26-8-9-27(48)43-32(26)51/h1-7,10-11,16-17,26,39H,8-9,12-15,18H2,(H,41,44)(H,42,50)(H,43,48,51)
InChIKeyHAGZCIKLYHUTBU-UHFFFAOYSA-N
XLogP3.05
TPSA199.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.13
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171342056) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCC(=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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is HAGZCIKLYHUTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClF2N9O7/c36-35(37,38)54-21-6-4-20(5-7-21)42-31(50)19-16-23(24-10-11-41-44-24)30(40-17-19)46-14-12-45(13-15-46)28(49)18-39-25-3-1-2-22-29(25)34(53)47(33(22)52)26-8-9-27(48)43-32(26)51/h1-7,10-11,16-17,26,39H,8-9,12-15,18H2,(H,41,44)(H,42,50)(H,43,48,51).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 762.13 g/mol, XLogP of 3.05, 10 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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171342056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).