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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C69H71ClF3N23O2S — CID 170430269

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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 170430269) has the molecular formula C69H71ClF3N23O2S and a molecular weight of 1379.00 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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• PubChem CID: 170430269
• Molecular Formula: C69H71ClF3N23O2S
• Molecular Weight: 1379.00 g/mol
• Exact Mass: 1377.55
• 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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
• SMILES: Cc1c(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)cnn1C.Cn1cc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)cn1.NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(S(N)(=O)=O)cc5Cl)[nH]nc4n3)C[C@@H]21
• InChI: InChI=1S/C24H23ClFN7O2S.C23H25FN8.C22H23FN8/c25-18-9-13(36(28,34)35)5-6-14(18)21-22-23(32-31-21)30-20(10-29-22)33-8-7-15-17(11-33)24(15,12-27)16-3-1-2-4-19(16)26;1-13-14(9-27-31(13)2)20-21-22(30-29-20)28-19(10-26-21)32-8-7-15-17(11-32)23(15,12-25)16-5-3-4-6-18(16)24;1-30-10-13(8-26-30)19-20-21(29-28-19)27-18(9-25-20)31-7-6-14-16(11-31)22(14,12-24)15-4-2-3-5-17(15)23/h1-6,9-10,15,17H,7-8,11-12,27H2,(H2,28,34,35)(H,30,31,32);3-6,9-10,15,17H,7-8,11-12,25H2,1-2H3,(H,28,29,30);2-5,8-10,14,16H,6-7,11-12,24H2,1H3,(H,27,28,29)/t15-,17+,24-;15-,17+,23-;14-,16+,22-/m111/s1
• InChIKey: SUSYEEJRDDFHKW-SMTKBAGYSA-N
• XLogP: 7.61
• TPSA: 346.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1379.00
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 170430269) 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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1c(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)cnn1C.Cn1cc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)cn1.NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5ccc(S(N)(=O)=O)cc5Cl)[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]-3-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

The InChIKey is SUSYEEJRDDFHKW-SMTKBAGYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2S.C23H25FN8.C22H23FN8/c25-18-9-13(36(28,34)35)5-6-14(18)21-22-23(32-31-21)30-20(10-29-22)33-8-7-15-17(11-33)24(15,12-27)16-3-1-2-4-19(16)26;1-13-14(9-27-31(13)2)20-21-22(30-29-20)28-19(10-26-21)32-8-7-15-17(11-32)23(15,12-25)16-5-3-4-6-18(16)24;1-30-10-13(8-26-30)19-20-21(29-28-19)27-18(9-25-20)31-7-6-14-16(11-31)22(14,12-24)15-4-2-3-5-17(15)23/h1-6,9-10,15,17H,7-8,11-12,27H2,(H2,28,34,35)(H,30,31,32);3-6,9-10,15,17H,7-8,11-12,25H2,1-2H3,(H,28,29,30);2-5,8-10,14,16H,6-7,11-12,24H2,1H3,(H,27,28,29)/t15-,17+,24-;15-,17+,23-;14-,16+,22-/m111/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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?

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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 1379.00 g/mol, XLogP of 7.61, 13 rotatable bonds, 7 hydrogen bond donors, and 21 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-chlorobenzenesulfonamide;[(1S,6R,7R)-3-[3-(1,5-dimethylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine;[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 170430269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).