(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid

C42H47Cl4F3N12O2P2 — CID 161482235

About (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid

(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 161482235) has the molecular formula C42H47Cl4F3N12O2P2 and a molecular weight of 1012.67 g/mol. Its IUPAC name is (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 161482235
• Molecular Formula: C42H47Cl4F3N12O2P2
• Molecular Weight: 1012.67 g/mol
• Exact Mass: 1010.21
• IUPAC Name: (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid
• SMILES: N[C@@H]1CCCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n1)CC2.O=C(O)C(F)(F)F.PPN[C@@H]1CCCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n1)CC2
• InChI: InChI=1S/C20H24Cl2N6P2.C20H22Cl2N6.C2HF3O2/c21-13-4-1-3-12(16(13)22)17-18-19(26-25-17)24-15(11-23-18)28-9-7-20(8-10-28)6-2-5-14(20)27-30-29;21-13-4-1-3-12(16(13)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23;3-2(4,5)1(6)7/h1,3-4,11,14,27,30H,2,5-10,29H2,(H,24,25,26);1,3-4,11,14H,2,5-10,23H2,(H,25,26,27);(H,6,7)/t2*14-;/m11./s1
• InChIKey: ADJBSSZQQJQHCL-XZPBZCASSA-N
• XLogP: 10.50
• TPSA: 190.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.67
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid (CID 161482235) is (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid is N[C@@H]1CCCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n1)CC2.O=C(O)C(F)(F)F.PPN[C@@H]1CCCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n1)CC2.

What is the InChIKey of (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ADJBSSZQQJQHCL-XZPBZCASSA-N. The full InChI is InChI=1S/C20H24Cl2N6P2.C20H22Cl2N6.C2HF3O2/c21-13-4-1-3-12(16(13)22)17-18-19(26-25-17)24-15(11-23-18)28-9-7-20(8-10-28)6-2-5-14(20)27-30-29;21-13-4-1-3-12(16(13)22)17-18-19(27-26-17)25-15(11-24-18)28-9-7-20(8-10-28)6-2-5-14(20)23;3-2(4,5)1(6)7/h1,3-4,11,14,27,30H,2,5-10,29H2,(H,24,25,26);1,3-4,11,14H,2,5-10,23H2,(H,25,26,27);(H,6,7)/t2*14-;/m11./s1.

What are the key properties of (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid?

(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1012.67 g/mol, XLogP of 10.50, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;(4R)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N-(diphosphanyl)-8-azaspiro[4.5]decan-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161482235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).