[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate

C₃₁H₄₂F₂N₈O₄S₂ — CID 171726110

About [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate

[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate (PubChem CID 171726110) has the molecular formula C₃₁H₄₂F₂N₈O₄S₂ and a molecular weight of 692.86 g/mol. Its IUPAC name is [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate.

Molecular Properties

• Compound Name: [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
• PubChem CID: 171726110
• Molecular Formula: C₃₁H₄₂F₂N₈O₄S₂
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.27
• IUPAC Name: [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
• SMILES: C[C@@H]1OCC2(CCN(c3nc4cnn(-c5ccc6cnn(C(F)F)c6c5)c4nc3COS(=O)C(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C
• InChI: InChI=1S/C31H42F2N8O4S2/c1-19-25(38-46(42)29(2,3)4)31(18-44-19)10-12-39(13-11-31)26-23(17-45-47(43)30(5,6)7)37-27-22(36-26)16-35-40(27)21-9-8-20-15-34-41(28(32)33)24(20)14-21/h8-9,14-16,19,25,28,38H,10-13,17-18H2,1-7H3/t19-,25+,46?,47?/m0/s1
• InChIKey: GLNDZNAYTVICCU-OEKYRJBSSA-N
• XLogP: 4.96
• TPSA: 129.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?

The IUPAC name of [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate (CID 171726110) is [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate.

What is the SMILES notation for [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?

The canonical SMILES for [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate is C[C@@H]1OCC2(CCN(c3nc4cnn(-c5ccc6cnn(C(F)F)c6c5)c4nc3COS(=O)C(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C.

What is the InChIKey of [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?

The InChIKey is GLNDZNAYTVICCU-OEKYRJBSSA-N. The full InChI is InChI=1S/C31H42F2N8O4S2/c1-19-25(38-46(42)29(2,3)4)31(18-44-19)10-12-39(13-11-31)26-23(17-45-47(43)30(5,6)7)37-27-22(36-26)16-35-40(27)21-9-8-20-15-34-41(28(32)33)24(20)14-21/h8-9,14-16,19,25,28,38H,10-13,17-18H2,1-7H3/t19-,25+,46?,47?/m0/s1.

What are the key properties of [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?

[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate has a molecular weight of 692.86 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate is sourced from PubChem (CID 171726110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171726110 — identifiers, structure, computed properties (public domain)

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