4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile

C22H17BrClFN4O2 — CID 86703153

IUPAC4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
SMILESCC(C)n1c(Br)cc2c1C(c1ccc(C#N)c(F)c1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIInChI=1S/C22H17BrClFN4O2/c1-11(2)28-18(23)8-15-20(28)19(12-4-5-13(9-26)17(25)6-12)29(21(15)30)14-7-16(24)22(31)27(3)10-14/h4-8,10-11,19H,1-3H3
InChIKeyTUHRCNKCEJXJHE-UHFFFAOYSA-N
MW503.76 g/mol
LogP4.94
Rot. Bonds3

About 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile

4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile (PubChem CID 86703153) has the molecular formula C22H17BrClFN4O2 and a molecular weight of 503.76 g/mol. Its IUPAC name is 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
PubChem CID86703153
Molecular FormulaC22H17BrClFN4O2
Molecular Weight503.76 g/mol
Exact Mass502.02
IUPAC Name4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
SMILESCC(C)n1c(Br)cc2c1C(c1ccc(C#N)c(F)c1)N(c1cc(Cl)c(=O)n(C)c1)C2=O
InChIInChI=1S/C22H17BrClFN4O2/c1-11(2)28-18(23)8-15-20(28)19(12-4-5-13(9-26)17(25)6-12)29(21(15)30)14-7-16(24)22(31)27(3)10-14/h4-8,10-11,19H,1-3H3
InChIKeyTUHRCNKCEJXJHE-UHFFFAOYSA-N
XLogP4.94
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.76
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)-4-oxo-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 123953498
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-fluorophenyl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 122553378
4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703146
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrole-3-carbonitrile
CID 90058253
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chlorophenyl)-1-methyl-2-(1-methyl-2-oxo-4-pyridinyl)-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 122553478
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 137301305
4-[5-(5-chloro-1-methyl-2H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
CID 123699490
4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
CID 90015755
(6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90016040
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1,3-dimethyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 86292000
2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058431
2-fluoro-4-(2-oxo-5-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 67953118

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile (CID 86703153) is 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile is CC(C)n1c(Br)cc2c1C(c1ccc(C#N)c(F)c1)N(c1cc(Cl)c(=O)n(C)c1)C2=O.
What is the InChIKey of 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile?
The InChIKey is TUHRCNKCEJXJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClFN4O2/c1-11(2)28-18(23)8-15-20(28)19(12-4-5-13(9-26)17(25)6-12)29(21(15)30)14-7-16(24)22(31)27(3)10-14/h4-8,10-11,19H,1-3H3.
What are the key properties of 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile?
4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile has a molecular weight of 503.76 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 86703153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).