3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid

C23H25ClFN5O5 — CID 176717907

IUPAC3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
SMILESO=C1CCC(N2Cc3c(Cl)cc(CNCc4ccn(C5CCC5)n4)c(F)c3C2=O)C(=O)N1.O=CO
InChIInChI=1S/C22H23ClFN5O3.CH2O2/c23-16-8-12(9-25-10-13-6-7-29(27-13)14-2-1-3-14)20(24)19-15(16)11-28(22(19)32)17-4-5-18(30)26-21(17)31;2-1-3/h6-8,14,17,25H,1-5,9-11H2,(H,26,30,31);1H,(H,2,3)
InChIKeyZRTFIYUSKMZNDH-UHFFFAOYSA-N
MW505.93 g/mol
LogP2.15
Rot. Bonds6

About 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid

3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid (PubChem CID 176717907) has the molecular formula C23H25ClFN5O5 and a molecular weight of 505.93 g/mol. Its IUPAC name is 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid.

Molecular Properties

Compound Name3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
PubChem CID176717907
Molecular FormulaC23H25ClFN5O5
Molecular Weight505.93 g/mol
Exact Mass505.15
IUPAC Name3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
SMILESO=C1CCC(N2Cc3c(Cl)cc(CNCc4ccn(C5CCC5)n4)c(F)c3C2=O)C(=O)N1.O=CO
InChIInChI=1S/C22H23ClFN5O3.CH2O2/c23-16-8-12(9-25-10-13-6-7-29(27-13)14-2-1-3-14)20(24)19-15(16)11-28(22(19)32)17-4-5-18(30)26-21(17)31;2-1-3/h6-8,14,17,25H,1-5,9-11H2,(H,26,30,31);1H,(H,2,3)
InChIKeyZRTFIYUSKMZNDH-UHFFFAOYSA-N
XLogP2.15
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid with MolForge

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Related Compounds

[3-hydroxy-3-[2-(trifluoromethoxy)-3-pyridinyl]cyclobutyl] N-[[7-chloro-2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 176717948
N-[(2-chlorophenyl)methyl]-1-(1-cyclopentylpyrazol-3-yl)methanamine
CID 64801008
1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 172547402
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-(4-fluoro-7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134348219
1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 172547293
3-[4-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714584
1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 135291349
3-(6-bromo-7-fluoro-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171641221
3-(4-chloro-7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342126
3-(4-fluoro-7-methylsulfonyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342570

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?
The IUPAC name of 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid (CID 176717907) is 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid.
What is the SMILES notation for 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?
The canonical SMILES for 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid is O=C1CCC(N2Cc3c(Cl)cc(CNCc4ccn(C5CCC5)n4)c(F)c3C2=O)C(=O)N1.O=CO.
What is the InChIKey of 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?
The InChIKey is ZRTFIYUSKMZNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O3.CH2O2/c23-16-8-12(9-25-10-13-6-7-29(27-13)14-2-1-3-14)20(24)19-15(16)11-28(22(19)32)17-4-5-18(30)26-21(17)31;2-1-3/h6-8,14,17,25H,1-5,9-11H2,(H,26,30,31);1H,(H,2,3).
What are the key properties of 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?
3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid has a molecular weight of 505.93 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-[[(1-cyclobutylpyrazol-3-yl)methylamino]methyl]-4-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid is sourced from PubChem (CID 176717907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).