benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine

C118H132F12IN31O11S4 — CID 160919485

About benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine

benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 160919485) has the molecular formula C118H132F12IN31O11S4 and a molecular weight of 2643.71 g/mol. Its IUPAC name is benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 160919485
• Molecular Formula: C118H132F12IN31O11S4
• Molecular Weight: 2643.71 g/mol
• Exact Mass: 2641.85
• IUPAC Name: benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: C1CCOCC1.C1CCOCC1.NC1CCOC12CCN(c1cnc3c(n1)CN=C3Sc1cccnc1C(F)(F)F)CC2.N[C@@H]1CCOC12CCN(c1cnc3c(n1)CN=C3Sc1cccnc1C(F)(F)F)CC2.N[C@H]1CCOC12CCN(c1cnc3c(n1)CN=C3Sc1cccnc1C(F)(F)F)CC2.O=C(NC1CCOC12CCN(c1cnc3c(I)[nH]nc3n1)CC2)OCc1ccccc1.O=C(NC1CCOC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n1)CC2)OCc1ccccc1
• InChI: InChI=1S/C27H26F3N7O3S.C21H23IN6O3.3C20H21F3N6OS.2C5H10O/c28-27(29,30)22-18(7-4-11-31-22)41-24-21-23(35-36-24)34-20(15-32-21)37-12-9-26(10-13-37)19(8-14-40-26)33-25(38)39-16-17-5-2-1-3-6-17;22-18-17-19(27-26-18)25-16(12-23-17)28-9-7-21(8-10-28)15(6-11-31-21)24-20(29)30-13-14-4-2-1-3-5-14;3*21-20(22,23)17-13(2-1-6-25-17)31-18-16-12(10-27-18)28-15(11-26-16)29-7-4-19(5-8-29)14(24)3-9-30-19;2*1-2-4-6-5-3-1/h1-7,11,15,19H,8-10,12-14,16H2,(H,33,38)(H,34,35,36);1-5,12,15H,6-11,13H2,(H,24,29)(H,25,26,27);3*1-2,6,11,14H,3-5,7-10,24H2;2*1-5H2/t;;2*14-;;;/m..10.../s1
• InChIKey: SRVNBWHXTIVMSL-FIRRGMLNSA-N
• XLogP: 19.45
• TPSA: 510.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 16
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2643.71
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine (CID 160919485) is benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine is C1CCOCC1.C1CCOCC1.NC1CCOC12CCN(c1cnc3c(n1)CN=C3Sc1cccnc1C(F)(F)F)CC2.N[C@@H]1CCOC12CCN(c1cnc3c(n1)CN=C3Sc1cccnc1C(F)(F)F)CC2.N[C@H]1CCOC12CCN(c1cnc3c(n1)CN=C3Sc1cccnc1C(F)(F)F)CC2.O=C(NC1CCOC12CCN(c1cnc3c(I)[nH]nc3n1)CC2)OCc1ccccc1.O=C(NC1CCOC12CCN(c1cnc3c(Sc4cccnc4C(F)(F)F)n[nH]c3n1)CC2)OCc1ccccc1.

What is the InChIKey of benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is SRVNBWHXTIVMSL-FIRRGMLNSA-N. The full InChI is InChI=1S/C27H26F3N7O3S.C21H23IN6O3.3C20H21F3N6OS.2C5H10O/c28-27(29,30)22-18(7-4-11-31-22)41-24-21-23(35-36-24)34-20(15-32-21)37-12-9-26(10-13-37)19(8-14-40-26)33-25(38)39-16-17-5-2-1-3-6-17;22-18-17-19(27-26-18)25-16(12-23-17)28-9-7-21(8-10-28)15(6-11-31-21)24-20(29)30-13-14-4-2-1-3-5-14;3*21-20(22,23)17-13(2-1-6-25-17)31-18-16-12(10-27-18)28-15(11-26-16)29-7-4-19(5-8-29)14(24)3-9-30-19;2*1-2-4-6-5-3-1/h1-7,11,15,19H,8-10,12-14,16H2,(H,33,38)(H,34,35,36);1-5,12,15H,6-11,13H2,(H,24,29)(H,25,26,27);3*1-2,6,11,14H,3-5,7-10,24H2;2*1-5H2/t;;2*14-;;;/m..10.../s1.

What are the key properties of benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine?

benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 2643.71 g/mol, XLogP of 19.45, 16 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[8-(3-iodo-2H-pyrazolo[3,4-b]pyrazin-6-yl)-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;benzyl N-[8-[3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-1-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;oxane;(4S)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;(4R)-8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine;8-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-1-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 160919485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).