ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate

C24H23F5N10O3 — CID 129243158

IUPACethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate
SMILESCCOC(=O)CCn1ncc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1
InChIInChI=1S/C24H23F5N10O3/c1-3-42-14(40)6-9-39-32-11-13(36-39)22(2)15-17(30)33-19(34-18(15)35-21(22)41)16-12-5-4-8-31-20(12)38(37-16)10-7-23(25,26)24(27,28)29/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H3,30,33,34,35,41)
InChIKeyWRYNJYDHOCESPA-UHFFFAOYSA-N
MW594.51 g/mol
LogP2.86
Rot. Bonds9

About ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate

ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate (PubChem CID 129243158) has the molecular formula C24H23F5N10O3 and a molecular weight of 594.51 g/mol. Its IUPAC name is ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate
PubChem CID129243158
Molecular FormulaC24H23F5N10O3
Molecular Weight594.51 g/mol
Exact Mass594.19
IUPAC Nameethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate
SMILESCCOC(=O)CCn1ncc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1
InChIInChI=1S/C24H23F5N10O3/c1-3-42-14(40)6-9-39-32-11-13(36-39)22(2)15-17(30)33-19(34-18(15)35-21(22)41)16-12-5-4-8-31-20(12)38(37-16)10-7-23(25,26)24(27,28)29/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H3,30,33,34,35,41)
InChIKeyWRYNJYDHOCESPA-UHFFFAOYSA-N
XLogP2.86
TPSA168.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate 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 ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate (CID 129243158) is ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate is CCOC(=O)CCn1ncc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)n1.
What is the InChIKey of ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate?
The InChIKey is WRYNJYDHOCESPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N10O3/c1-3-42-14(40)6-9-39-32-11-13(36-39)22(2)15-17(30)33-19(34-18(15)35-21(22)41)16-12-5-4-8-31-20(12)38(37-16)10-7-23(25,26)24(27,28)29/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H3,30,33,34,35,41).
What are the key properties of ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate?
ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate has a molecular weight of 594.51 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-2-yl]propanoate is sourced from PubChem (CID 129243158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).