3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one

C26H24FN7O — CID 171409979

IUPAC3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
SMILESCC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cnc6c(c5)CNC6=O)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C26H24FN7O/c1-2-26(17-5-3-4-6-19(17)27)16-7-8-34(13-18(16)26)20-12-29-23-21(32-33-24(23)31-20)14-9-15-11-30-25(35)22(15)28-10-14/h3-6,9-10,12,16,18H,2,7-8,11,13H2,1H3,(H,30,35)(H,31,32,33)/t16-,18+,26-/m1/s1
InChIKeyGBTXWYJUZGKZBE-NWJQHBQLSA-N
MW469.52 g/mol
LogP3.60
Rot. Bonds4

About 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one

3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one (PubChem CID 171409979) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
PubChem CID171409979
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
SMILESCC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cnc6c(c5)CNC6=O)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C26H24FN7O/c1-2-26(17-5-3-4-6-19(17)27)16-7-8-34(13-18(16)26)20-12-29-23-21(32-33-24(23)31-20)14-9-15-11-30-25(35)22(15)28-10-14/h3-6,9-10,12,16,18H,2,7-8,11,13H2,1H3,(H,30,35)(H,31,32,33)/t16-,18+,26-/m1/s1
InChIKeyGBTXWYJUZGKZBE-NWJQHBQLSA-N
XLogP3.60
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one (CID 171409979) is 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one is CC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cnc6c(c5)CNC6=O)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?
The InChIKey is GBTXWYJUZGKZBE-NWJQHBQLSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-2-26(17-5-3-4-6-19(17)27)16-7-8-34(13-18(16)26)20-12-29-23-21(32-33-24(23)31-20)14-9-15-11-30-25(35)22(15)28-10-14/h3-6,9-10,12,16,18H,2,7-8,11,13H2,1H3,(H,30,35)(H,31,32,33)/t16-,18+,26-/m1/s1.
What are the key properties of 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one?
3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one has a molecular weight of 469.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1S,6R,7S)-7-ethyl-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 171409979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).