4-[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]-3-chlorobenzonitrile

C25H21ClFN7 — CID 164860995

About 4-[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]-3-chlorobenzonitrile

4-[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]-3-chlorobenzonitrile (PubChem CID 164860995) has the molecular formula C25H21ClFN7 and a molecular weight of 473.94 g/mol. Its IUPAC name is 4-[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]-3-chlorobenzonitrile.

Molecular Properties

• Compound Name: 4-[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]-3-chlorobenzonitrile
• PubChem CID: 164860995
• Molecular Formula: C25H21ClFN7
• Molecular Weight: 473.94 g/mol
• Exact Mass: 473.15
• IUPAC Name: 4-[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]-3-chlorobenzonitrile
• SMILES: N#Cc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c(Cl)c1
• InChI: InChI=1S/C25H21ClFN7/c26-19-9-14(10-28)5-6-15(19)22-23-24(33-32-22)31-21(11-30-23)34-8-7-16-18(12-34)25(16,13-29)17-3-1-2-4-20(17)27/h1-6,9,11,16,18H,7-8,12-13,29H2,(H,31,32,33)/t16-,18+,25-/m1/s1
• InChIKey: UUXOJQGARNBORM-JTWNBILESA-N
• XLogP: 4.04
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.94
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[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]-3-chlorobenzonitrile?

The IUPAC name of 4-[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]-3-chlorobenzonitrile (CID 164860995) is 4-[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]-3-chlorobenzonitrile.

What is the SMILES notation for 4-[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]-3-chlorobenzonitrile?

The canonical SMILES for 4-[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]-3-chlorobenzonitrile is N#Cc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c(Cl)c1.

What is the InChIKey of 4-[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]-3-chlorobenzonitrile?

The InChIKey is UUXOJQGARNBORM-JTWNBILESA-N. The full InChI is InChI=1S/C25H21ClFN7/c26-19-9-14(10-28)5-6-15(19)22-23-24(33-32-22)31-21(11-30-23)34-8-7-16-18(12-34)25(16,13-29)17-3-1-2-4-20(17)27/h1-6,9,11,16,18H,7-8,12-13,29H2,(H,31,32,33)/t16-,18+,25-/m1/s1.

What are the key properties of 4-[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]-3-chlorobenzonitrile?

4-[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]-3-chlorobenzonitrile has a molecular weight of 473.94 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-3-chlorobenzonitrile is sourced from PubChem (CID 164860995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).