(3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C21H33F2IN6O2Si — CID 166521204

IUPAC(3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4c(nc3C(F)F)c(I)nn4COCC[Si](C)(C)C)CC2)[C@@H]1N
InChIInChI=1S/C21H33F2IN6O2Si/c1-13-16(25)21(11-32-13)5-7-29(8-6-21)19-14(17(22)23)26-15-18(24)28-30(20(15)27-19)12-31-9-10-33(2,3)4/h13,16-17H,5-12,25H2,1-4H3/t13-,16+/m0/s1
InChIKeyXICYDGLQNMBSHM-XJKSGUPXSA-N
MW594.52 g/mol
LogP4.01
Rot. Bonds7

About (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 166521204) has the molecular formula C21H33F2IN6O2Si and a molecular weight of 594.52 g/mol. Its IUPAC name is (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID166521204
Molecular FormulaC21H33F2IN6O2Si
Molecular Weight594.52 g/mol
Exact Mass594.14
IUPAC Name(3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3nc4c(nc3C(F)F)c(I)nn4COCC[Si](C)(C)C)CC2)[C@@H]1N
InChIInChI=1S/C21H33F2IN6O2Si/c1-13-16(25)21(11-32-13)5-7-29(8-6-21)19-14(17(22)23)26-15-18(24)28-30(20(15)27-19)12-31-9-10-33(2,3)4/h13,16-17H,5-12,25H2,1-4H3/t13-,16+/m0/s1
InChIKeyXICYDGLQNMBSHM-XJKSGUPXSA-N
XLogP4.01
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 166521204) is (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3nc4c(nc3C(F)F)c(I)nn4COCC[Si](C)(C)C)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is XICYDGLQNMBSHM-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H33F2IN6O2Si/c1-13-16(25)21(11-32-13)5-7-29(8-6-21)19-14(17(22)23)26-15-18(24)28-30(20(15)27-19)12-31-9-10-33(2,3)4/h13,16-17H,5-12,25H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 594.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-(difluoromethyl)-3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 166521204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).