benzyl-[[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]methyl]carbamic acid

C39H39ClN8O3 — CID 175754895

About benzyl-[[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]methyl]carbamic acid

benzyl-[[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]methyl]carbamic acid (PubChem CID 175754895) has the molecular formula C39H39ClN8O3 and a molecular weight of 703.25 g/mol. Its IUPAC name is benzyl-[[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]methyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[[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]methyl]carbamic acid
• PubChem CID: 175754895
• Molecular Formula: C39H39ClN8O3
• Molecular Weight: 703.25 g/mol
• Exact Mass: 702.28
• IUPAC Name: benzyl-[[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]methyl]carbamic acid
• SMILES: Cn1cc2c(Cl)c(-c3nn(C4CCCCO4)c4nc(N5CCC6C(C5)C6(CN(Cc5ccccc5)C(=O)O)c5ccccc5)cnc34)ccc2n1
• InChI: InChI=1S/C39H39ClN8O3/c1-45-22-28-31(43-45)16-15-27(34(28)40)35-36-37(48(44-35)33-14-8-9-19-51-33)42-32(20-41-36)46-18-17-29-30(23-46)39(29,26-12-6-3-7-13-26)24-47(38(49)50)21-25-10-4-2-5-11-25/h2-7,10-13,15-16,20,22,29-30,33H,8-9,14,17-19,21,23-24H2,1H3,(H,49,50)
• InChIKey: FRSLOKGMPUJTQY-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.25
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl-[[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]methyl]carbamic acid?

The IUPAC name of benzyl-[[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]methyl]carbamic acid (CID 175754895) is benzyl-[[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]methyl]carbamic acid.

What is the SMILES notation for benzyl-[[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]methyl]carbamic acid?

The canonical SMILES for benzyl-[[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]methyl]carbamic acid is Cn1cc2c(Cl)c(-c3nn(C4CCCCO4)c4nc(N5CCC6C(C5)C6(CN(Cc5ccccc5)C(=O)O)c5ccccc5)cnc34)ccc2n1.

What is the InChIKey of benzyl-[[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]methyl]carbamic acid?

The InChIKey is FRSLOKGMPUJTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN8O3/c1-45-22-28-31(43-45)16-15-27(34(28)40)35-36-37(48(44-35)33-14-8-9-19-51-33)42-32(20-41-36)46-18-17-29-30(23-46)39(29,26-12-6-3-7-13-26)24-47(38(49)50)21-25-10-4-2-5-11-25/h2-7,10-13,15-16,20,22,29-30,33H,8-9,14,17-19,21,23-24H2,1H3,(H,49,50).

What are the key properties of benzyl-[[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]methyl]carbamic acid?

benzyl-[[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]methyl]carbamic acid has a molecular weight of 703.25 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[[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]methyl]carbamic acid is sourced from PubChem (CID 175754895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).