3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide

C41H39FN8O9 — CID 177375922

IUPAC3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIInChI=1S/C41H39FN8O9/c1-22(52)32-18-28(38(55)46-30-16-23(21-51)15-27(37(30)42)24-19-45-48(2)20-24)33-17-25(10-13-49(32)33)59-14-4-7-34(53)44-12-11-43-29-6-3-5-26-36(29)41(58)50(40(26)57)31-8-9-35(54)47-39(31)56/h3,5-6,10,13,15-20,31,43,51H,4,7-9,11-12,14,21H2,1-2H3,(H,44,53)(H,46,55)(H,47,54,56)
InChIKeyRFOWAAZLTHLZHO-UHFFFAOYSA-N
MW806.81 g/mol
LogP3.21
Rot. Bonds15

About 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide

3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide (PubChem CID 177375922) has the molecular formula C41H39FN8O9 and a molecular weight of 806.81 g/mol. Its IUPAC name is 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
PubChem CID177375922
Molecular FormulaC41H39FN8O9
Molecular Weight806.81 g/mol
Exact Mass806.28
IUPAC Name3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
SMILESCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIInChI=1S/C41H39FN8O9/c1-22(52)32-18-28(38(55)46-30-16-23(21-51)15-27(37(30)42)24-19-45-48(2)20-24)33-17-25(10-13-49(32)33)59-14-4-7-34(53)44-12-11-43-29-6-3-5-26-36(29)41(58)50(40(26)57)31-8-9-35(54)47-39(31)56/h3,5-6,10,13,15-20,31,43,51H,4,7-9,11-12,14,21H2,1-2H3,(H,44,53)(H,46,55)(H,47,54,56)
InChIKeyRFOWAAZLTHLZHO-UHFFFAOYSA-N
XLogP3.21
TPSA222.54 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.81
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The IUPAC name of 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide (CID 177375922) is 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide.
What is the SMILES notation for 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The canonical SMILES for 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide is CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCC(=O)NCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12.
What is the InChIKey of 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
The InChIKey is RFOWAAZLTHLZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN8O9/c1-22(52)32-18-28(38(55)46-30-16-23(21-51)15-27(37(30)42)24-19-45-48(2)20-24)33-17-25(10-13-49(32)33)59-14-4-7-34(53)44-12-11-43-29-6-3-5-26-36(29)41(58)50(40(26)57)31-8-9-35(54)47-39(31)56/h3,5-6,10,13,15-20,31,43,51H,4,7-9,11-12,14,21H2,1-2H3,(H,44,53)(H,46,55)(H,47,54,56).
What are the key properties of 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide?
3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide has a molecular weight of 806.81 g/mol, XLogP of 3.21, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-7-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutoxy]-N-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide is sourced from PubChem (CID 177375922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).