[3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

C32H33ClN8O3 — CID 170430805

About [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

[3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (PubChem CID 170430805) has the molecular formula C32H33ClN8O3 and a molecular weight of 613.12 g/mol. Its IUPAC name is [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
• PubChem CID: 170430805
• Molecular Formula: C32H33ClN8O3
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.24
• IUPAC Name: [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
• SMILES: Cn1cc2c(Cl)c(-c3nn(C4CCCCO4)c4nc(N5CCC6C(C5)C6(CNC(=O)O)c5ccccc5)cnc34)ccc2n1
• InChI: InChI=1S/C32H33ClN8O3/c1-39-16-21-24(37-39)11-10-20(27(21)33)28-29-30(41(38-28)26-9-5-6-14-44-26)36-25(15-34-29)40-13-12-22-23(17-40)32(22,18-35-31(42)43)19-7-3-2-4-8-19/h2-4,7-8,10-11,15-16,22-23,26,35H,5-6,9,12-14,17-18H2,1H3,(H,42,43)
• InChIKey: LLJNRIRAXVMYNO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 123.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The IUPAC name of [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (CID 170430805) is [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

What is the SMILES notation for [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The canonical SMILES for [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is Cn1cc2c(Cl)c(-c3nn(C4CCCCO4)c4nc(N5CCC6C(C5)C6(CNC(=O)O)c5ccccc5)cnc34)ccc2n1.

What is the InChIKey of [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The InChIKey is LLJNRIRAXVMYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O3/c1-39-16-21-24(37-39)11-10-20(27(21)33)28-29-30(41(38-28)26-9-5-6-14-44-26)36-25(15-34-29)40-13-12-22-23(17-40)32(22,18-35-31(42)43)19-7-3-2-4-8-19/h2-4,7-8,10-11,15-16,22-23,26,35H,5-6,9,12-14,17-18H2,1H3,(H,42,43).

What are the key properties of [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

[3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid has a molecular weight of 613.12 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(4-chloro-2-methylindazol-5-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is sourced from PubChem (CID 170430805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).