4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C23H16BrF5N6O — CID 86679016

IUPAC4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(Br)c21
InChIInChI=1S/C23H16BrF5N6O/c1-21(12-6-3-2-4-7-12)14-16(24)31-18(32-17(14)33-20(21)36)15-13-8-5-10-30-19(13)35(34-15)11-9-22(25,26)23(27,28)29/h2-8,10H,9,11H2,1H3,(H,31,32,33,36)
InChIKeyNZQXGNWJILVZAH-UHFFFAOYSA-N
MW567.32 g/mol
LogP5.50
Rot. Bonds5

About 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 86679016) has the molecular formula C23H16BrF5N6O and a molecular weight of 567.32 g/mol. Its IUPAC name is 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID86679016
Molecular FormulaC23H16BrF5N6O
Molecular Weight567.32 g/mol
Exact Mass566.05
IUPAC Name4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccccc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(Br)c21
InChIInChI=1S/C23H16BrF5N6O/c1-21(12-6-3-2-4-7-12)14-16(24)31-18(32-17(14)33-20(21)36)15-13-8-5-10-30-19(13)35(34-15)11-9-22(25,26)23(27,28)29/h2-8,10H,9,11H2,1H3,(H,31,32,33,36)
InChIKeyNZQXGNWJILVZAH-UHFFFAOYSA-N
XLogP5.50
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.32
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 86679016) is 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccccc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(Br)c21.
What is the InChIKey of 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NZQXGNWJILVZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF5N6O/c1-21(12-6-3-2-4-7-12)14-16(24)31-18(32-17(14)33-20(21)36)15-13-8-5-10-30-19(13)35(34-15)11-9-22(25,26)23(27,28)29/h2-8,10H,9,11H2,1H3,(H,31,32,33,36).
What are the key properties of 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 567.32 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 86679016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).