[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

IUPAC[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
SMILESC[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
InChIInChI=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
InChIKeyGLNDZNAYTVICCU-OEKYRJBSSA-N
MW692.86 g/mol
LogP4.96
Rot. Bonds8

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 CID171726110
Molecular FormulaC31H42F2N8O4S2
Molecular Weight692.86 g/mol
Exact Mass692.27
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
SMILESC[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
InChIInChI=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
InChIKeyGLNDZNAYTVICCU-OEKYRJBSSA-N
XLogP4.96
TPSA129.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [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 with MolForge

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Related Compounds

[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
CID 171726086
[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(7-fluoro-2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
CID 171726012
[5-[(3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
CID 171726021
[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(3-methylbenzimidazol-5-yl)pyrazolo[4,5-b]pyrazin-6-yl]methanol
CID 171726093
[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(1-methylindol-5-yl)pyrazolo[4,5-b]pyrazin-6-yl]methanol
CID 167304933
[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methanol
CID 171725997
ethyl 6-bromo-3-[(3S,4S)-4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazine-2-carboxylate
CID 164540381
tert-butyl (3S,4S)-4-(tert-butylsulfinylamino)-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146669891
tert-butyl 4-[[(R)-tert-butylsulfinyl]amino]-3-methyl-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 146157677
tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166465289
(R)-N-[(5S)-1'-(7-bromo-6-methylpyrazolo[1,5-a]pyrazin-4-yl)-2-(difluoromethyl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]-2-methylpropane-2-sulfinamide
CID 168943992
[3-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-6-(1-methylindazol-6-yl)pyrazin-2-yl]methanol
CID 160897655

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).