(4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane

C99H116Cl6F2N26O5S5 — CID 161046894

About (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane

(4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane (PubChem CID 161046894) has the molecular formula C99H116Cl6F2N26O5S5 and a molecular weight of 2161.24 g/mol. Its IUPAC name is (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane.

Molecular Properties

• Compound Name: (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane
• PubChem CID: 161046894
• Molecular Formula: C99H116Cl6F2N26O5S5
• Molecular Weight: 2161.24 g/mol
• Exact Mass: 2156.63
• IUPAC Name: (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane
• SMILES: C[C@@H]1COCC12CCN(c1cnc3c(-c4c(F)cccc4Cl)[nH]nc3n1)CC2.C[C@@H]1COCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n1)CC2.C[C@@H]1COCC12CCN(c1cnc3c(-c4cccc(F)c4Cl)[nH]nc3n1)CC2.C[C@@H]1COCC12CCN(c1cnc3c(-c4ccccc4Cl)[nH]nc3n1)CC2.C[C@@H]1COCC12CCN(c1cnc3c(-c4cccnc4Cl)[nH]nc3n1)CC2.S.S.S.S.S
• InChI: InChI=1S/C20H21Cl2N5O.2C20H21ClFN5O.C20H22ClN5O.C19H21ClN6O.5H2S/c1-12-10-28-11-20(12)5-7-27(8-6-20)15-9-23-18-17(25-26-19(18)24-15)13-3-2-4-14(21)16(13)22;1-12-10-28-11-20(12)5-7-27(8-6-20)15-9-23-18-17(25-26-19(18)24-15)16-13(21)3-2-4-14(16)22;1-12-10-28-11-20(12)5-7-27(8-6-20)15-9-23-18-17(25-26-19(18)24-15)13-3-2-4-14(22)16(13)21;1-13-11-27-12-20(13)6-8-26(9-7-20)16-10-22-18-17(24-25-19(18)23-16)14-4-2-3-5-15(14)21;1-12-10-27-11-19(12)4-7-26(8-5-19)14-9-22-16-15(24-25-18(16)23-14)13-3-2-6-21-17(13)20;;;;;/h3*2-4,9,12H,5-8,10-11H2,1H3,(H,24,25,26);2-5,10,13H,6-9,11-12H2,1H3,(H,23,24,25);2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H,23,24,25);5*1H2/t3*12-;13-;12-;;;;;/m11111...../s1
• InChIKey: UBPPRUNKLVYYHV-DVOBQWOHSA-N
• XLogP: 20.52
• TPSA: 347.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.24
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane?

The IUPAC name of (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane (CID 161046894) is (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane.

What is the SMILES notation for (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane?

The canonical SMILES for (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane is C[C@@H]1COCC12CCN(c1cnc3c(-c4c(F)cccc4Cl)[nH]nc3n1)CC2.C[C@@H]1COCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n1)CC2.C[C@@H]1COCC12CCN(c1cnc3c(-c4cccc(F)c4Cl)[nH]nc3n1)CC2.C[C@@H]1COCC12CCN(c1cnc3c(-c4ccccc4Cl)[nH]nc3n1)CC2.C[C@@H]1COCC12CCN(c1cnc3c(-c4cccnc4Cl)[nH]nc3n1)CC2.S.S.S.S.S.

What is the InChIKey of (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane?

The InChIKey is UBPPRUNKLVYYHV-DVOBQWOHSA-N. The full InChI is InChI=1S/C20H21Cl2N5O.2C20H21ClFN5O.C20H22ClN5O.C19H21ClN6O.5H2S/c1-12-10-28-11-20(12)5-7-27(8-6-20)15-9-23-18-17(25-26-19(18)24-15)13-3-2-4-14(21)16(13)22;1-12-10-28-11-20(12)5-7-27(8-6-20)15-9-23-18-17(25-26-19(18)24-15)16-13(21)3-2-4-14(16)22;1-12-10-28-11-20(12)5-7-27(8-6-20)15-9-23-18-17(25-26-19(18)24-15)13-3-2-4-14(22)16(13)21;1-13-11-27-12-20(13)6-8-26(9-7-20)16-10-22-18-17(24-25-19(18)23-16)14-4-2-3-5-15(14)21;1-12-10-27-11-19(12)4-7-26(8-5-19)14-9-22-16-15(24-25-18(16)23-14)13-3-2-6-21-17(13)20;;;;;/h3*2-4,9,12H,5-8,10-11H2,1H3,(H,24,25,26);2-5,10,13H,6-9,11-12H2,1H3,(H,23,24,25);2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H,23,24,25);5*1H2/t3*12-;13-;12-;;;;;/m11111...../s1.

What are the key properties of (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane?

(4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane has a molecular weight of 2161.24 g/mol, XLogP of 20.52, 10 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane is sourced from PubChem (CID 161046894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).