N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C46H50ClF2N9O5 — CID 171353337

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(C#CCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C46H50ClF2N9O5/c47-46(48,49)63-35-13-11-33(12-14-35)52-43(60)32-28-37(39-17-20-51-54-39)42(50-29-32)57-22-18-34(19-23-57)56-26-24-55(25-27-56)21-6-4-2-1-3-5-8-31-9-7-10-36-38(31)30-58(45(36)62)40-15-16-41(59)53-44(40)61/h7,9-14,17,20,28-29,34,40H,1-4,6,15-16,18-19,21-27,30H2,(H,51,54)(H,52,60)(H,53,59,61)
InChIKeyZNCZWORTXYCGSN-UHFFFAOYSA-N
MW882.41 g/mol
LogP6.24
Rot. Bonds14

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171353337) has the molecular formula C46H50ClF2N9O5 and a molecular weight of 882.41 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171353337
Molecular FormulaC46H50ClF2N9O5
Molecular Weight882.41 g/mol
Exact Mass881.36
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2Cc3c(C#CCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C46H50ClF2N9O5/c47-46(48,49)63-35-13-11-33(12-14-35)52-43(60)32-28-37(39-17-20-51-54-39)42(50-29-32)57-22-18-34(19-23-57)56-26-24-55(25-27-56)21-6-4-2-1-3-5-8-31-9-7-10-36-38(31)30-58(45(36)62)40-15-16-41(59)53-44(40)61/h7,9-14,17,20,28-29,34,40H,1-4,6,15-16,18-19,21-27,30H2,(H,51,54)(H,52,60)(H,53,59,61)
InChIKeyZNCZWORTXYCGSN-UHFFFAOYSA-N
XLogP6.24
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.41
LogP ≤ 56.24
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'}, {'alert_name': 'triple_bond', '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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171353337) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2Cc3c(C#CCCCCCCN4CCN(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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is ZNCZWORTXYCGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50ClF2N9O5/c47-46(48,49)63-35-13-11-33(12-14-35)52-43(60)32-28-37(39-17-20-51-54-39)42(50-29-32)57-22-18-34(19-23-57)56-26-24-55(25-27-56)21-6-4-2-1-3-5-8-31-9-7-10-36-38(31)30-58(45(36)62)40-15-16-41(59)53-44(40)61/h7,9-14,17,20,28-29,34,40H,1-4,6,15-16,18-19,21-27,30H2,(H,51,54)(H,52,60)(H,53,59,61).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 882.41 g/mol, XLogP of 6.24, 14 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-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynyl]piperazin-1-yl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171353337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).