ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

C21H21FN6O2 — CID 133456817

IUPACethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C21H21FN6O2/c1-4-30-21(29)15-11-25-20-18(13(2)26-27(20)3)19(15)24-10-14-5-6-17(16(22)9-14)28-8-7-23-12-28/h5-9,11-12H,4,10H2,1-3H3,(H,24,25)
InChIKeyVVMPEKPMCIQTCF-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.39
Rot. Bonds6

About ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133456817) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133456817
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Nameethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C21H21FN6O2/c1-4-30-21(29)15-11-25-20-18(13(2)26-27(20)3)19(15)24-10-14-5-6-17(16(22)9-14)28-8-7-23-12-28/h5-9,11-12H,4,10H2,1-3H3,(H,24,25)
InChIKeyVVMPEKPMCIQTCF-UHFFFAOYSA-N
XLogP3.39
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 133456817) is ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1NCc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VVMPEKPMCIQTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-4-30-21(29)15-11-25-20-18(13(2)26-27(20)3)19(15)24-10-14-5-6-17(16(22)9-14)28-8-7-23-12-28/h5-9,11-12H,4,10H2,1-3H3,(H,24,25).
What are the key properties of ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133456817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).