3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol

C69H97BrClF3N14O11S2 — CID 160660805

About 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol

3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol (PubChem CID 160660805) has the molecular formula C69H97BrClF3N14O11S2 and a molecular weight of 1535.11 g/mol. Its IUPAC name is 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol.

Molecular Properties

• Compound Name: 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol
• PubChem CID: 160660805
• Molecular Formula: C69H97BrClF3N14O11S2
• Molecular Weight: 1535.11 g/mol
• Exact Mass: 1532.57
• IUPAC Name: 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol
• SMILES: CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)N2)CC1.CC1(CCOC2CCNC2=O)CC1.O=C1NCCC1Br.OCCC1(C(F)(F)F)CC1
• InChI: InChI=1S/C29H41N7O4S.C20H24ClN5O3S.C10H17NO2.C6H9F3O.C4H6BrNO/c1-28(2)18-20-6-5-15-30-22-7-4-8-25(31-22)41(38,39)34-27(37)21-9-10-23(32-26(21)35(28)19-20)36-16-11-24(33-36)40-17-14-29(3)12-13-29;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-10(3-4-10)5-7-13-8-2-6-11-9(8)12;7-6(8,9)5(1-2-5)3-4-10;5-3-1-2-6-4(3)7/h4,7-10,20,24,33H,5-6,11-19H2,1-3H3,(H,30,31)(H,34,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);8H,2-7H2,1H3,(H,11,12);10H,1-4H2;3H,1-2H2,(H,6,7)/t20-,24?;13-;;;/m00.../s1
• InChIKey: RLQLLDBOADCPRL-JLSKTAHQSA-N
• XLogP: 9.78
• TPSA: 320.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.11
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol?

The IUPAC name of 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol (CID 160660805) is 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol.

What is the SMILES notation for 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol?

The canonical SMILES for 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol is CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCOC2CCN(c3ccc4c(n3)N3C[C@@H](CCCNc5cccc(n5)S(=O)(=O)NC4=O)CC3(C)C)N2)CC1.CC1(CCOC2CCNC2=O)CC1.O=C1NCCC1Br.OCCC1(C(F)(F)F)CC1.

What is the InChIKey of 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol?

The InChIKey is RLQLLDBOADCPRL-JLSKTAHQSA-N. The full InChI is InChI=1S/C29H41N7O4S.C20H24ClN5O3S.C10H17NO2.C6H9F3O.C4H6BrNO/c1-28(2)18-20-6-5-15-30-22-7-4-8-25(31-22)41(38,39)34-27(37)21-9-10-23(32-26(21)35(28)19-20)36-16-11-24(33-36)40-17-14-29(3)12-13-29;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-10(3-4-10)5-7-13-8-2-6-11-9(8)12;7-6(8,9)5(1-2-5)3-4-10;5-3-1-2-6-4(3)7/h4,7-10,20,24,33H,5-6,11-19H2,1-3H3,(H,30,31)(H,34,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);8H,2-7H2,1H3,(H,11,12);10H,1-4H2;3H,1-2H2,(H,6,7)/t20-,24?;13-;;;/m00.../s1.

What are the key properties of 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol?

3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol has a molecular weight of 1535.11 g/mol, XLogP of 9.78, 11 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopyrrolidin-2-one;(14S)-8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-12,12-dimethyl-8-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazolidin-1-yl]-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;3-[2-(1-methylcyclopropyl)ethoxy]pyrrolidin-2-one;2-[1-(trifluoromethyl)cyclopropyl]ethanol is sourced from PubChem (CID 160660805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).