2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C41H35F2N9O6S — CID 168872344

IUPAC2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2Cc3cc(CN4CCN(c5ccc(-c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)nn5)CC4)cc(F)c3C2=O)C(=O)N1
InChIInChI=1S/C41H35F2N9O6S/c42-26-3-6-32(53)28(18-26)36(38(56)46-41-44-9-14-59-41)52-20-24-2-1-23(17-27(24)39(52)57)30-4-7-33(48-47-30)50-12-10-49(11-13-50)19-22-15-25-21-51(40(58)35(25)29(43)16-22)31-5-8-34(54)45-37(31)55/h1-4,6-7,9,14-18,31,36,53H,5,8,10-13,19-21H2,(H,44,46,56)(H,45,54,55)
InChIKeyIDKCAFIFHDCVQQ-UHFFFAOYSA-N
MW819.85 g/mol
LogP4.00
Rot. Bonds9

About 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 168872344) has the molecular formula C41H35F2N9O6S and a molecular weight of 819.85 g/mol. Its IUPAC name is 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID168872344
Molecular FormulaC41H35F2N9O6S
Molecular Weight819.85 g/mol
Exact Mass819.24
IUPAC Name2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2Cc3cc(CN4CCN(c5ccc(-c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)nn5)CC4)cc(F)c3C2=O)C(=O)N1
InChIInChI=1S/C41H35F2N9O6S/c42-26-3-6-32(53)28(18-26)36(38(56)46-41-44-9-14-59-41)52-20-24-2-1-23(17-27(24)39(52)57)30-4-7-33(48-47-30)50-12-10-49(11-13-50)19-22-15-25-21-51(40(58)35(25)29(43)16-22)31-5-8-34(54)45-37(31)55/h1-4,6-7,9,14-18,31,36,53H,5,8,10-13,19-21H2,(H,44,46,56)(H,45,54,55)
InChIKeyIDKCAFIFHDCVQQ-UHFFFAOYSA-N
XLogP4.00
TPSA181.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.85
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 168872344) is 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2Cc3cc(CN4CCN(c5ccc(-c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)nn5)CC4)cc(F)c3C2=O)C(=O)N1.
What is the InChIKey of 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is IDKCAFIFHDCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F2N9O6S/c42-26-3-6-32(53)28(18-26)36(38(56)46-41-44-9-14-59-41)52-20-24-2-1-23(17-27(24)39(52)57)30-4-7-33(48-47-30)50-12-10-49(11-13-50)19-22-15-25-21-51(40(58)35(25)29(43)16-22)31-5-8-34(54)45-37(31)55/h1-4,6-7,9,14-18,31,36,53H,5,8,10-13,19-21H2,(H,44,46,56)(H,45,54,55).
What are the key properties of 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 819.85 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 168872344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).