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]-2-chloro-5-fluorobenzamide

C25H22ClF2N7O — CID 164860493

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]-2-chloro-5-fluorobenzamide

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]-2-chloro-5-fluorobenzamide (PubChem CID 164860493) has the molecular formula C25H22ClF2N7O and a molecular weight of 509.95 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]-2-chloro-5-fluorobenzamide.

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]-2-chloro-5-fluorobenzamide
• PubChem CID: 164860493
• Molecular Formula: C25H22ClF2N7O
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.15
• 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]-2-chloro-5-fluorobenzamide
• SMILES: NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cc(Cl)c(C(N)=O)cc5F)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C25H22ClF2N7O/c26-17-7-13(19(28)8-12(17)23(30)36)21-22-24(34-33-21)32-20(9-31-22)35-6-5-14-16(10-35)25(14,11-29)15-3-1-2-4-18(15)27/h1-4,7-9,14,16H,5-6,10-11,29H2,(H2,30,36)(H,32,33,34)/t14-,16+,25-/m1/s1
• InChIKey: XXHJPVNRGOETQZ-PYCCUYLESA-N
• XLogP: 3.40
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
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]-2-chloro-5-fluorobenzamide?

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]-2-chloro-5-fluorobenzamide (CID 164860493) 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]-2-chloro-5-fluorobenzamide.

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]-2-chloro-5-fluorobenzamide?

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]-2-chloro-5-fluorobenzamide is NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cc(Cl)c(C(N)=O)cc5F)[nH]nc4n3)C[C@@H]21.

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]-2-chloro-5-fluorobenzamide?

The InChIKey is XXHJPVNRGOETQZ-PYCCUYLESA-N. The full InChI is InChI=1S/C25H22ClF2N7O/c26-17-7-13(19(28)8-12(17)23(30)36)21-22-24(34-33-21)32-20(9-31-22)35-6-5-14-16(10-35)25(14,11-29)15-3-1-2-4-18(15)27/h1-4,7-9,14,16H,5-6,10-11,29H2,(H2,30,36)(H,32,33,34)/t14-,16+,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]-2-chloro-5-fluorobenzamide?

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]-2-chloro-5-fluorobenzamide has a molecular weight of 509.95 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 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]-2-chloro-5-fluorobenzamide is sourced from PubChem (CID 164860493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).