tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol

C140H177Cl5F6N22O17S4Si — CID 164972088

About tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol

tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol (PubChem CID 164972088) has the molecular formula C140H177Cl5F6N22O17S4Si and a molecular weight of 2888.71 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol
• PubChem CID: 164972088
• Molecular Formula: C140H177Cl5F6N22O17S4Si
• Molecular Weight: 2888.71 g/mol
• Exact Mass: 2884.07
• IUPAC Name: tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol
• SMILES: C.CC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.CSF.C[Si](C)(C)Cl.OCC(F)(F)F.OC[C@@]12CCCN1C[C@H](F)C2.[2H]CC.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H42ClFN6O4.C29H32ClN5O5S.2C29H32ClN5O3S.C8H14FNO.C3H9ClSi.C2H3F3O.C2H6.CH3FS.CH4/c1-35(2,3)48-34(45)44-16-15-42(20-25(44)11-13-39)32-27-21-46-30(26-9-4-7-23-8-5-10-28(37)31(23)26)17-29(27)40-33(41-32)47-22-36-12-6-14-43(36)19-24(38)18-36;1-29(2,3)40-28(36)35-14-13-34(16-19(35)11-12-31)26-21-17-39-24(15-23(21)32-27(33-26)41(4,37)38)20-9-5-7-18-8-6-10-22(30)25(18)20;2*1-29(2,3)38-28(36)35-13-12-34(16-19(35)15-31-4)26-21-17-37-24(14-23(21)32-27(33-26)39-5)20-10-6-8-18-9-7-11-22(30)25(18)20;9-7-4-8(6-11)2-1-3-10(8)5-7;1-5(2,3)4;3-2(4,5)1-6;1-2;1-3-2;/h4-5,7-10,24-25,30H,6,11-12,14-22H2,1-3H3;5-10,19,24H,11,13-17H2,1-4H3;2*6-11,19,24H,12-17H2,1-3,5H3;7,11H,1-6H2;1-3H3;6H,1H2;1-2H3;1H3;1H4/t24-,25+,30+,36+;3*19-,24-;7-,8+;;;;;/m10001...../s1/i;;;;;;;1D
• InChIKey: DGNBJNZMGBZWDP-RULFYUSDSA-N
• XLogP: 29.61
• TPSA: 417.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2888.71
LogP ≤ 5	29.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol?

The IUPAC name of tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol (CID 164972088) is tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol.

What is the SMILES notation for tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol?

The canonical SMILES for tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol is C.CC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.CSF.C[Si](C)(C)Cl.OCC(F)(F)F.OC[C@@]12CCCN1C[C@H](F)C2.[2H]CC.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol?

The InChIKey is DGNBJNZMGBZWDP-RULFYUSDSA-N. The full InChI is InChI=1S/C36H42ClFN6O4.C29H32ClN5O5S.2C29H32ClN5O3S.C8H14FNO.C3H9ClSi.C2H3F3O.C2H6.CH3FS.CH4/c1-35(2,3)48-34(45)44-16-15-42(20-25(44)11-13-39)32-27-21-46-30(26-9-4-7-23-8-5-10-28(37)31(23)26)17-29(27)40-33(41-32)47-22-36-12-6-14-43(36)19-24(38)18-36;1-29(2,3)40-28(36)35-14-13-34(16-19(35)11-12-31)26-21-17-39-24(15-23(21)32-27(33-26)41(4,37)38)20-9-5-7-18-8-6-10-22(30)25(18)20;2*1-29(2,3)38-28(36)35-13-12-34(16-19(35)15-31-4)26-21-17-37-24(14-23(21)32-27(33-26)39-5)20-10-6-8-18-9-7-11-22(30)25(18)20;9-7-4-8(6-11)2-1-3-10(8)5-7;1-5(2,3)4;3-2(4,5)1-6;1-2;1-3-2;/h4-5,7-10,24-25,30H,6,11-12,14-22H2,1-3H3;5-10,19,24H,11,13-17H2,1-4H3;2*6-11,19,24H,12-17H2,1-3,5H3;7,11H,1-6H2;1-3H3;6H,1H2;1-2H3;1H3;1H4/t24-,25+,30+,36+;3*19-,24-;7-,8+;;;;;/m10001...../s1/i;;;;;;;1D;;.

What are the key properties of tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol?

tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol has a molecular weight of 2888.71 g/mol, XLogP of 29.61, 19 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;bis(tert-butyl (2R)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate);tert-butyl (2S)-4-[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;chloro(trimethyl)silane;deuterioethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;methane;methyl thiohypofluorite;2,2,2-trifluoroethanol is sourced from PubChem (CID 164972088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).