3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

C29H27F2N3O5 — CID 129157757

IUPAC3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(F)c4c3C(=O)N(c3cc(F)ccc3CO)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C29H27F2N3O5/c1-14-5-10-21(39-14)27(29(2,3)4)33-24-23(25(36)26(24)37)32-19-9-8-18(31)17-12-34(28(38)22(17)19)20-11-16(30)7-6-15(20)13-35/h5-11,27,32-33,35H,12-13H2,1-4H3/t27-/m0/s1
InChIKeyQYDJLBFWUFKQOA-MHZLTWQESA-N
MW535.55 g/mol
LogP5.06
Rot. Bonds7

About 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129157757) has the molecular formula C29H27F2N3O5 and a molecular weight of 535.55 g/mol. Its IUPAC name is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID129157757
Molecular FormulaC29H27F2N3O5
Molecular Weight535.55 g/mol
Exact Mass535.19
IUPAC Name3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(F)c4c3C(=O)N(c3cc(F)ccc3CO)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C29H27F2N3O5/c1-14-5-10-21(39-14)27(29(2,3)4)33-24-23(25(36)26(24)37)32-19-9-8-18(31)17-12-34(28(38)22(17)19)20-11-16(30)7-6-15(20)13-35/h5-11,27,32-33,35H,12-13H2,1-4H3/t27-/m0/s1
InChIKeyQYDJLBFWUFKQOA-MHZLTWQESA-N
XLogP5.06
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 129157757) is 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is Cc1ccc([C@H](Nc2c(Nc3ccc(F)c4c3C(=O)N(c3cc(F)ccc3CO)C4)c(=O)c2=O)C(C)(C)C)o1.
What is the InChIKey of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is QYDJLBFWUFKQOA-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27F2N3O5/c1-14-5-10-21(39-14)27(29(2,3)4)33-24-23(25(36)26(24)37)32-19-9-8-18(31)17-12-34(28(38)22(17)19)20-11-16(30)7-6-15(20)13-35/h5-11,27,32-33,35H,12-13H2,1-4H3/t27-/m0/s1.
What are the key properties of 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 535.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[7-fluoro-2-[5-fluoro-2-(hydroxymethyl)phenyl]-3-oxo-1H-isoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129157757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).