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-methyl-3H-isoindol-1-one

C27H26FN7O — CID 164860555

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-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)ccc2C1=O
InChIInChI=1S/C27H26FN7O/c1-34-12-16-10-15(6-7-17(16)26(34)36)23-24-25(33-32-23)31-22(11-30-24)35-9-8-18-20(13-35)27(18,14-29)19-4-2-3-5-21(19)28/h2-7,10-11,18,20H,8-9,12-14,29H2,1H3,(H,31,32,33)/t18-,20+,27-/m1/s1
InChIKeyYCGPCUYRZSGZTC-ZNFWPTJWSA-N
MW483.55 g/mol
LogP3.10
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-methyl-3H-isoindol-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-methyl-3H-isoindol-1-one (PubChem CID 164860555) has the molecular formula C27H26FN7O and a molecular weight of 483.55 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-methyl-3H-isoindol-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-methyl-3H-isoindol-1-one
PubChem CID164860555
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
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-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)ccc2C1=O
InChIInChI=1S/C27H26FN7O/c1-34-12-16-10-15(6-7-17(16)26(34)36)23-24-25(33-32-23)31-22(11-30-24)35-9-8-18-20(13-35)27(18,14-29)19-4-2-3-5-21(19)28/h2-7,10-11,18,20H,8-9,12-14,29H2,1H3,(H,31,32,33)/t18-,20+,27-/m1/s1
InChIKeyYCGPCUYRZSGZTC-ZNFWPTJWSA-N
XLogP3.10
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
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-methyl-3H-isoindol-1-one 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 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-methyl-3H-isoindol-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-methyl-3H-isoindol-1-one (CID 164860555) 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-methyl-3H-isoindol-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-methyl-3H-isoindol-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-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3[nH]nc4nc(N5CC[C@@H]6[C@H](C5)[C@@]6(CN)c5ccccc5F)cnc34)ccc2C1=O.
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-methyl-3H-isoindol-1-one?
The InChIKey is YCGPCUYRZSGZTC-ZNFWPTJWSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-34-12-16-10-15(6-7-17(16)26(34)36)23-24-25(33-32-23)31-22(11-30-24)35-9-8-18-20(13-35)27(18,14-29)19-4-2-3-5-21(19)28/h2-7,10-11,18,20H,8-9,12-14,29H2,1H3,(H,31,32,33)/t18-,20+,27-/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-methyl-3H-isoindol-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-methyl-3H-isoindol-1-one has a molecular weight of 483.55 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 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-methyl-3H-isoindol-1-one is sourced from PubChem (CID 164860555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).