1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone

C17H16FN5O — CID 153357665

IUPAC1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCC(=O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21
InChIInChI=1S/C17H16FN5O/c1-9(24)23-17-12(15(19)22-23)8-13(18)16(21-17)20-14-7-3-5-10-4-2-6-11(10)14/h3,5,7-8H,2,4,6H2,1H3,(H2,19,22)(H,20,21)
InChIKeyAIZSACMUEYJTCF-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.05
Rot. Bonds2

About 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone

1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone (PubChem CID 153357665) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone
PubChem CID153357665
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILESCC(=O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21
InChIInChI=1S/C17H16FN5O/c1-9(24)23-17-12(15(19)22-23)8-13(18)16(21-17)20-14-7-3-5-10-4-2-6-11(10)14/h3,5,7-8H,2,4,6H2,1H3,(H2,19,22)(H,20,21)
InChIKeyAIZSACMUEYJTCF-UHFFFAOYSA-N
XLogP3.05
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone (CID 153357665) is 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone is CC(=O)n1nc(N)c2cc(F)c(Nc3cccc4c3CCC4)nc21.
What is the InChIKey of 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone?
The InChIKey is AIZSACMUEYJTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-9(24)23-17-12(15(19)22-23)8-13(18)16(21-17)20-14-7-3-5-10-4-2-6-11(10)14/h3,5,7-8H,2,4,6H2,1H3,(H2,19,22)(H,20,21).
What are the key properties of 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone?
1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone has a molecular weight of 325.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(2,3-dihydro-1H-inden-4-ylamino)-5-fluoropyrazolo[3,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 153357665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).