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

C37H35ClF2N8O7 — CID 171342737

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(OCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C37H35ClF2N8O7/c38-37(39,40)55-24-8-6-23(7-9-24)43-34(51)22-19-26(28-12-13-42-45-28)33(41-20-22)47-16-14-46(15-17-47)32(50)5-2-18-54-30-4-1-3-25-27(30)21-48(36(25)53)29-10-11-31(49)44-35(29)52/h1,3-4,6-9,12-13,19-20,29H,2,5,10-11,14-18,21H2,(H,42,45)(H,43,51)(H,44,49,52)
InChIKeyBGXQWCUVUJANKP-UHFFFAOYSA-N
MW777.19 g/mol
LogP4.16
Rot. Bonds12

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]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]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171342737) has the molecular formula C37H35ClF2N8O7 and a molecular weight of 777.19 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]butanoyl]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]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171342737
Molecular FormulaC37H35ClF2N8O7
Molecular Weight777.19 g/mol
Exact Mass776.23
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(OCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C37H35ClF2N8O7/c38-37(39,40)55-24-8-6-23(7-9-24)43-34(51)22-19-26(28-12-13-42-45-28)33(41-20-22)47-16-14-46(15-17-47)32(50)5-2-18-54-30-4-1-3-25-27(30)21-48(36(25)53)29-10-11-31(49)44-35(29)52/h1,3-4,6-9,12-13,19-20,29H,2,5,10-11,14-18,21H2,(H,42,45)(H,43,51)(H,44,49,52)
InChIKeyBGXQWCUVUJANKP-UHFFFAOYSA-N
XLogP4.16
TPSA179.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.19
LogP ≤ 54.16
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]butanoyl]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]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171342737) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butanoyl]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]butanoyl]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]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2Cc3c(OCCCC(=O)N4CCN(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]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is BGXQWCUVUJANKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClF2N8O7/c38-37(39,40)55-24-8-6-23(7-9-24)43-34(51)22-19-26(28-12-13-42-45-28)33(41-20-22)47-16-14-46(15-17-47)32(50)5-2-18-54-30-4-1-3-25-27(30)21-48(36(25)53)29-10-11-31(49)44-35(29)52/h1,3-4,6-9,12-13,19-20,29H,2,5,10-11,14-18,21H2,(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-oxo-3H-isoindol-4-yl]oxy]butanoyl]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]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 777.19 g/mol, XLogP of 4.16, 12 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]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171342737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).