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

C26H24FN7O — CID 164860853

IUPAC5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(c5)CNC6=O)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C26H24FN7O/c27-20-4-2-1-3-18(20)26(13-28)17-7-8-34(12-19(17)26)21-11-29-23-22(32-33-24(23)31-21)14-5-6-16-15(9-14)10-30-25(16)35/h1-6,9,11,17,19H,7-8,10,12-13,28H2,(H,30,35)(H,31,32,33)/t17-,19+,26-/m1/s1
InChIKeyACXVRVLVGZREHZ-QKSGUBBWSA-N
MW469.52 g/mol
LogP2.76
Rot. Bonds4

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

5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 164860853) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID164860853
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one
SMILESNC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(c5)CNC6=O)[nH]nc4n3)C[C@@H]21
InChIInChI=1S/C26H24FN7O/c27-20-4-2-1-3-18(20)26(13-28)17-7-8-34(12-19(17)26)21-11-29-23-22(32-33-24(23)31-21)14-5-6-16-15(9-14)10-30-25(16)35/h1-6,9,11,17,19H,7-8,10,12-13,28H2,(H,30,35)(H,31,32,33)/t17-,19+,26-/m1/s1
InChIKeyACXVRVLVGZREHZ-QKSGUBBWSA-N
XLogP2.76
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one (CID 164860853) is 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc6c(c5)CNC6=O)[nH]nc4n3)C[C@@H]21.
What is the InChIKey of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is ACXVRVLVGZREHZ-QKSGUBBWSA-N. The full InChI is InChI=1S/C26H24FN7O/c27-20-4-2-1-3-18(20)26(13-28)17-7-8-34(12-19(17)26)21-11-29-23-22(32-33-24(23)31-21)14-5-6-16-15(9-14)10-30-25(16)35/h1-6,9,11,17,19H,7-8,10,12-13,28H2,(H,30,35)(H,31,32,33)/t17-,19+,26-/m1/s1.
What are the key properties of 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one?
5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 469.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164860853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).