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

C37H36ClF2N9O6 — CID 171351040

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(NCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C37H36ClF2N9O6/c38-37(39,40)55-24-8-6-23(7-9-24)44-34(52)22-19-26(29-12-14-43-46-29)33(42-20-22)48-17-15-47(16-18-48)32(51)5-2-13-41-28-4-1-3-25-27(28)21-49(36(25)54)30-10-11-31(50)45-35(30)53/h1,3-4,6-9,12,14,19-20,30,41H,2,5,10-11,13,15-18,21H2,(H,43,46)(H,44,52)(H,45,50,53)
InChIKeyPSJMWQQUGUZOMN-UHFFFAOYSA-N
MW776.20 g/mol
LogP4.19
Rot. Bonds12

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]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]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171351040) has the molecular formula C37H36ClF2N9O6 and a molecular weight of 776.20 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]amino]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]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171351040
Molecular FormulaC37H36ClF2N9O6
Molecular Weight776.20 g/mol
Exact Mass775.24
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(NCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C37H36ClF2N9O6/c38-37(39,40)55-24-8-6-23(7-9-24)44-34(52)22-19-26(29-12-14-43-46-29)33(42-20-22)48-17-15-47(16-18-48)32(51)5-2-13-41-28-4-1-3-25-27(28)21-49(36(25)54)30-10-11-31(50)45-35(30)53/h1,3-4,6-9,12,14,19-20,30,41H,2,5,10-11,13,15-18,21H2,(H,43,46)(H,44,52)(H,45,50,53)
InChIKeyPSJMWQQUGUZOMN-UHFFFAOYSA-N
XLogP4.19
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.20
LogP ≤ 54.19
H-Bond Donors ≤ 54
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]amino]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]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171351040) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]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]amino]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]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2Cc3c(NCCCC(=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]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is PSJMWQQUGUZOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF2N9O6/c38-37(39,40)55-24-8-6-23(7-9-24)44-34(52)22-19-26(29-12-14-43-46-29)33(42-20-22)48-17-15-47(16-18-48)32(51)5-2-13-41-28-4-1-3-25-27(28)21-49(36(25)54)30-10-11-31(50)45-35(30)53/h1,3-4,6-9,12,14,19-20,30,41H,2,5,10-11,13,15-18,21H2,(H,43,46)(H,44,52)(H,45,50,53).
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]amino]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]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 776.20 g/mol, XLogP of 4.19, 12 rotatable bonds, 4 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]amino]butanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171351040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).