2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C20H18BrF5N6O3 — CID 150577628

IUPAC2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCc1c(Br)c2c(CCOC(=O)C3CNc4ncncc43)nn(CCC(F)(F)C(F)(F)F)c2[nH]c1=O
InChIInChI=1S/C20H18BrF5N6O3/c1-9-14(21)13-12(2-5-35-18(34)11-7-28-15-10(11)6-27-8-29-15)31-32(16(13)30-17(9)33)4-3-19(22,23)20(24,25)26/h6,8,11H,2-5,7H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyDZIZHPGLRZQTSJ-UHFFFAOYSA-N
MW565.30 g/mol
LogP3.47
Rot. Bonds7

About 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 150577628) has the molecular formula C20H18BrF5N6O3 and a molecular weight of 565.30 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID150577628
Molecular FormulaC20H18BrF5N6O3
Molecular Weight565.30 g/mol
Exact Mass564.05
IUPAC Name2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCc1c(Br)c2c(CCOC(=O)C3CNc4ncncc43)nn(CCC(F)(F)C(F)(F)F)c2[nH]c1=O
InChIInChI=1S/C20H18BrF5N6O3/c1-9-14(21)13-12(2-5-35-18(34)11-7-28-15-10(11)6-27-8-29-15)31-32(16(13)30-17(9)33)4-3-19(22,23)20(24,25)26/h6,8,11H,2-5,7H2,1H3,(H,30,33)(H,27,28,29)
InChIKeyDZIZHPGLRZQTSJ-UHFFFAOYSA-N
XLogP3.47
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 150577628) is 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is Cc1c(Br)c2c(CCOC(=O)C3CNc4ncncc43)nn(CCC(F)(F)C(F)(F)F)c2[nH]c1=O.
What is the InChIKey of 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is DZIZHPGLRZQTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF5N6O3/c1-9-14(21)13-12(2-5-35-18(34)11-7-28-15-10(11)6-27-8-29-15)31-32(16(13)30-17(9)33)4-3-19(22,23)20(24,25)26/h6,8,11H,2-5,7H2,1H3,(H,30,33)(H,27,28,29).
What are the key properties of 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 565.30 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-6-oxo-1-(3,3,4,4,4-pentafluorobutyl)-7H-pyrazolo[5,4-b]pyridin-3-yl]ethyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 150577628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).