3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid

C25H22F6N8O3S — CID 129242461

IUPAC3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1csc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncc(F)cc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C25H22F6N8O3S/c1-22(2,21(41)42)7-11-9-43-20(34-11)23(3)13-15(32)35-17(36-16(13)37-19(23)40)14-12-6-10(26)8-33-18(12)39(38-14)5-4-24(27,28)25(29,30)31/h6,8-9H,4-5,7H2,1-3H3,(H,41,42)(H3,32,35,36,37,40)
InChIKeyNPVCSWIUCWIDPL-UHFFFAOYSA-N
MW628.56 g/mol
LogP4.57
Rot. Bonds8

About 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid

3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 129242461) has the molecular formula C25H22F6N8O3S and a molecular weight of 628.56 g/mol. Its IUPAC name is 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID129242461
Molecular FormulaC25H22F6N8O3S
Molecular Weight628.56 g/mol
Exact Mass628.14
IUPAC Name3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1csc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncc(F)cc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C25H22F6N8O3S/c1-22(2,21(41)42)7-11-9-43-20(34-11)23(3)13-15(32)35-17(36-16(13)37-19(23)40)14-12-6-10(26)8-33-18(12)39(38-14)5-4-24(27,28)25(29,30)31/h6,8-9H,4-5,7H2,1-3H3,(H,41,42)(H3,32,35,36,37,40)
InChIKeyNPVCSWIUCWIDPL-UHFFFAOYSA-N
XLogP4.57
TPSA161.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.56
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (CID 129242461) is 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1csc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncc(F)cc45)nc(N)c32)n1)C(=O)O.
What is the InChIKey of 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is NPVCSWIUCWIDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N8O3S/c1-22(2,21(41)42)7-11-9-43-20(34-11)23(3)13-15(32)35-17(36-16(13)37-19(23)40)14-12-6-10(26)8-33-18(12)39(38-14)5-4-24(27,28)25(29,30)31/h6,8-9H,4-5,7H2,1-3H3,(H,41,42)(H3,32,35,36,37,40).
What are the key properties of 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 628.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).