N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate

C106H161Cl3F9N17O14S5 — CID 159447650

About N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate

N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 159447650) has the molecular formula C106H161Cl3F9N17O14S5 and a molecular weight of 2335.23 g/mol. Its IUPAC name is N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate
• PubChem CID: 159447650
• Molecular Formula: C106H161Cl3F9N17O14S5
• Molecular Weight: 2335.23 g/mol
• Exact Mass: 2331.99
• IUPAC Name: N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CCC(F)(F)C2=O.CC(C)(C)OC(=O)N1CCC2(CC1)CCC(F)(F)[C@H]2N[S+]([O-])C(C)(C)C.CC(C)(C)OC(=O)N1CCC2(CCC(F)C2=O)CC1.CC(C)(C)OC(=O)N1CCC2(CCCC2=O)CC1.CC(C)(C)S(=O)N[C@@H]1C(F)(F)CCC12CCN(c1cnc(Sc3cccc(N)c3Cl)c(N)n1)CC2.CC(C)(C)[S+]([O-])N[C@@H]1C(F)(F)CCC12CCNCC2.Nc1cccc(Sc2ncc(Cl)nc2N)c1Cl
• InChI: InChI=1S/C23H31ClF2N6OS2.C18H32F2N2O3S.C14H21F2NO3.C14H22FNO3.C14H23NO3.C13H24F2N2OS.C10H8Cl2N4S/c1-21(2,3)35(33)31-20-22(7-8-23(20,25)26)9-11-32(12-10-22)16-13-29-19(18(28)30-16)34-15-6-4-5-14(27)17(15)24;1-15(2,3)25-14(23)22-11-9-17(10-12-22)7-8-18(19,20)13(17)21-26(24)16(4,5)6;1-12(2,3)20-11(19)17-8-6-13(7-9-17)4-5-14(15,16)10(13)18;1-13(2,3)19-12(18)16-8-6-14(7-9-16)5-4-10(15)11(14)17;1-13(2,3)18-12(17)15-9-7-14(8-10-15)6-4-5-11(14)16;1-11(2,3)19(18)17-10-12(4-5-13(10,14)15)6-8-16-9-7-12;11-7-4-15-10(9(14)16-7)17-6-3-1-2-5(13)8(6)12/h4-6,13,20,31H,7-12,27H2,1-3H3,(H2,28,30);13,21H,7-12H2,1-6H3;4-9H2,1-3H3;10H,4-9H2,1-3H3;4-10H2,1-3H3;10,16-17H,4-9H2,1-3H3;1-4H,13H2,(H2,14,16)/t20-,35?;13-,26?;;;;10-,19?;/m00...0./s1
• InChIKey: LSYPLHKGIPGRPS-PKCOKTFASA-N
• XLogP: 22.50
• TPSA: 439.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2335.23
LogP ≤ 5	22.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate?

The IUPAC name of N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate (CID 159447650) is N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCC(F)(F)C2=O.CC(C)(C)OC(=O)N1CCC2(CC1)CCC(F)(F)[C@H]2N[S+]([O-])C(C)(C)C.CC(C)(C)OC(=O)N1CCC2(CCC(F)C2=O)CC1.CC(C)(C)OC(=O)N1CCC2(CCCC2=O)CC1.CC(C)(C)S(=O)N[C@@H]1C(F)(F)CCC12CCN(c1cnc(Sc3cccc(N)c3Cl)c(N)n1)CC2.CC(C)(C)[S+]([O-])N[C@@H]1C(F)(F)CCC12CCNCC2.Nc1cccc(Sc2ncc(Cl)nc2N)c1Cl.

What is the InChIKey of N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate?

The InChIKey is LSYPLHKGIPGRPS-PKCOKTFASA-N. The full InChI is InChI=1S/C23H31ClF2N6OS2.C18H32F2N2O3S.C14H21F2NO3.C14H22FNO3.C14H23NO3.C13H24F2N2OS.C10H8Cl2N4S/c1-21(2,3)35(33)31-20-22(7-8-23(20,25)26)9-11-32(12-10-22)16-13-29-19(18(28)30-16)34-15-6-4-5-14(27)17(15)24;1-15(2,3)25-14(23)22-11-9-17(10-12-22)7-8-18(19,20)13(17)21-26(24)16(4,5)6;1-12(2,3)20-11(19)17-8-6-13(7-9-17)4-5-14(15,16)10(13)18;1-13(2,3)19-12(18)16-8-6-14(7-9-16)5-4-10(15)11(14)17;1-13(2,3)18-12(17)15-9-7-14(8-10-15)6-4-5-11(14)16;1-11(2,3)19(18)17-10-12(4-5-13(10,14)15)6-8-16-9-7-12;11-7-4-15-10(9(14)16-7)17-6-3-1-2-5(13)8(6)12/h4-6,13,20,31H,7-12,27H2,1-3H3,(H2,28,30);13,21H,7-12H2,1-6H3;4-9H2,1-3H3;10H,4-9H2,1-3H3;4-10H2,1-3H3;10,16-17H,4-9H2,1-3H3;1-4H,13H2,(H2,14,16)/t20-,35?;13-,26?;;;;10-,19?;/m00...0./s1.

What are the key properties of N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate?

N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 2335.23 g/mol, XLogP of 22.50, 11 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-8-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl-[[(4S)-3,3-difluoro-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl-[[(4S)-3,3-difluoro-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium;tert-butyl 3,3-difluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 3-fluoro-4-oxo-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 4-oxo-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 159447650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).