[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

C31H43FN8O4S2 — CID 171726012

IUPAC[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
SMILESC[C@@H]1OCC2(CCN(c3nc4cnn(-c5ccc6cn(C)nc6c5F)c4nc3COS(=O)C(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C31H43FN8O4S2/c1-19-26(37-45(41)29(2,3)4)31(18-43-19)11-13-39(14-12-31)27-22(17-44-46(42)30(5,6)7)35-28-21(34-27)15-33-40(28)23-10-9-20-16-38(8)36-25(20)24(23)32/h9-10,15-16,19,26,37H,11-14,17-18H2,1-8H3/t19-,26+,45?,46?/m0/s1
InChIKeyNUWBQRGIMMFASR-NLLNQLLTSA-N
MW674.87 g/mol
LogP4.25
Rot. Bonds7

About [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

[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 (PubChem CID 171726012) has the molecular formula C31H43FN8O4S2 and a molecular weight of 674.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID171726012
Molecular FormulaC31H43FN8O4S2
Molecular Weight674.87 g/mol
Exact Mass674.28
IUPAC Name[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
SMILESC[C@@H]1OCC2(CCN(c3nc4cnn(-c5ccc6cn(C)nc6c5F)c4nc3COS(=O)C(C)(C)C)CC2)[C@@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C31H43FN8O4S2/c1-19-26(37-45(41)29(2,3)4)31(18-43-19)11-13-39(14-12-31)27-22(17-44-46(42)30(5,6)7)35-28-21(34-27)15-33-40(28)23-10-9-20-16-38(8)36-25(20)24(23)32/h9-10,15-16,19,26,37H,11-14,17-18H2,1-8H3/t19-,26+,45?,46?/m0/s1
InChIKeyNUWBQRGIMMFASR-NLLNQLLTSA-N
XLogP4.25
TPSA129.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-[1-(difluoromethyl)indazol-6-yl]pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate
CID 171726110
[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-(2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methanol
CID 171725997
N-[8-(5-bromo-6-methylimidazo[1,5-a]pyrazin-8-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
CID 135240953
[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
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 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 153300195
(R)-2-methyl-N-[(3S,4S)-3-methyl-8-[1-methyl-6-(oxomethylidene)-5-(1H-pyrrolo[2,3-b]pyridin-4-ylsulfanyl)pyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]propane-2-sulfinamide
CID 176516664
N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 166673737

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-(7-fluoro-2-methylindazol-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-(7-fluoro-2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate (CID 171726012) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H]1OCC2(CCN(c3nc4cnn(-c5ccc6cn(C)nc6c5F)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-(7-fluoro-2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate?
The InChIKey is NUWBQRGIMMFASR-NLLNQLLTSA-N. The full InChI is InChI=1S/C31H43FN8O4S2/c1-19-26(37-45(41)29(2,3)4)31(18-43-19)11-13-39(14-12-31)27-22(17-44-46(42)30(5,6)7)35-28-21(34-27)15-33-40(28)23-10-9-20-16-38(8)36-25(20)24(23)32/h9-10,15-16,19,26,37H,11-14,17-18H2,1-8H3/t19-,26+,45?,46?/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-(7-fluoro-2-methylindazol-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-(7-fluoro-2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate has a molecular weight of 674.87 g/mol, XLogP of 4.25, 7 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-(7-fluoro-2-methylindazol-6-yl)pyrazolo[4,5-b]pyrazin-6-yl]methyl 2-methylpropane-2-sulfinate is sourced from PubChem (CID 171726012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).