N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C40H40ClF2N9O7 — CID 171346871

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C40H40ClF2N9O7/c41-40(42,43)59-26-11-9-25(10-12-26)47-36(55)24-22-28(29-15-17-46-49-29)35(45-23-24)51-20-18-50(19-21-51)33(54)8-3-1-2-4-16-44-30-7-5-6-27-34(30)39(58)52(38(27)57)31-13-14-32(53)48-37(31)56/h5-7,9-12,15,17,22-23,31,44H,1-4,8,13-14,16,18-21H2,(H,46,49)(H,47,55)(H,48,53,56)
InChIKeyYHNOJKXWNNOPHM-UHFFFAOYSA-N
MW832.26 g/mol
LogP5.00
Rot. Bonds15

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 171346871) has the molecular formula C40H40ClF2N9O7 and a molecular weight of 832.26 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID171346871
Molecular FormulaC40H40ClF2N9O7
Molecular Weight832.26 g/mol
Exact Mass831.27
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCCC(=O)N4CCN(c5ncc(C(=O)Nc6ccc(OC(F)(F)Cl)cc6)cc5-c5ccn[nH]5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C40H40ClF2N9O7/c41-40(42,43)59-26-11-9-25(10-12-26)47-36(55)24-22-28(29-15-17-46-49-29)35(45-23-24)51-20-18-50(19-21-51)33(54)8-3-1-2-4-16-44-30-7-5-6-27-34(30)39(58)52(38(27)57)31-13-14-32(53)48-37(31)56/h5-7,9-12,15,17,22-23,31,44H,1-4,8,13-14,16,18-21H2,(H,46,49)(H,47,55)(H,48,53,56)
InChIKeyYHNOJKXWNNOPHM-UHFFFAOYSA-N
XLogP5.00
TPSA199.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.26
LogP ≤ 55.00
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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 171346871) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCCCCC(=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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is YHNOJKXWNNOPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40ClF2N9O7/c41-40(42,43)59-26-11-9-25(10-12-26)47-36(55)24-22-28(29-15-17-46-49-29)35(45-23-24)51-20-18-50(19-21-51)33(54)8-3-1-2-4-16-44-30-7-5-6-27-34(30)39(58)52(38(27)57)31-13-14-32(53)48-37(31)56/h5-7,9-12,15,17,22-23,31,44H,1-4,8,13-14,16,18-21H2,(H,46,49)(H,47,55)(H,48,53,56).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 832.26 g/mol, XLogP of 5.00, 15 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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 171346871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).