4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one

C56H74ClF3N12O10S2 — CID 159577950

About 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one

4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one (PubChem CID 159577950) has the molecular formula C56H74ClF3N12O10S2 and a molecular weight of 1231.86 g/mol. Its IUPAC name is 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one
• PubChem CID: 159577950
• Molecular Formula: C56H74ClF3N12O10S2
• Molecular Weight: 1231.86 g/mol
• Exact Mass: 1230.47
• IUPAC Name: 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one
• SMILES: CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.O=C1NCCC1OCCC1(C(F)(F)F)CC1
• InChI: InChI=1S/C28H38N6O5S.C18H22ClN5O3S.C10H14F3NO2/c1-27(2)17-19-5-4-13-32-14-9-23(30-32)40(37,38)31-25(35)20-6-7-22(29-24(20)34(27)18-19)33-15-8-21(26(33)36)39-16-12-28(3)10-11-28;1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12;11-10(12,13)9(2-3-9)4-6-16-7-1-5-14-8(7)15/h6-7,9,14,19,21H,4-5,8,10-13,15-18H2,1-3H3,(H,31,35);5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25);7H,1-6H2,(H,14,15)
• InChIKey: MIQKJEKHTNGXKT-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 262.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.86
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one?

The IUPAC name of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one (CID 159577950) is 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one.

What is the SMILES notation for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one?

The canonical SMILES for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one is CC1(C)CC2CCCn3ccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N1C2.CC1(CCOC2CCN(c3ccc4c(n3)N3CC(CCCn5ccc(n5)S(=O)(=O)NC4=O)CC3(C)C)C2=O)CC1.O=C1NCCC1OCCC1(C(F)(F)F)CC1.

What is the InChIKey of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one?

The InChIKey is MIQKJEKHTNGXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O5S.C18H22ClN5O3S.C10H14F3NO2/c1-27(2)17-19-5-4-13-32-14-9-23(30-32)40(37,38)31-25(35)20-6-7-22(29-24(20)34(27)18-19)33-15-8-21(26(33)36)39-16-12-28(3)10-11-28;1-18(2)10-12-4-3-8-23-9-7-15(21-23)28(26,27)22-17(25)13-5-6-14(19)20-16(13)24(18)11-12;11-10(12,13)9(2-3-9)4-6-16-7-1-5-14-8(7)15/h6-7,9,14,19,21H,4-5,8,10-13,15-18H2,1-3H3,(H,31,35);5-7,9,12H,3-4,8,10-11H2,1-2H3,(H,22,25);7H,1-6H2,(H,14,15).

What are the key properties of 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one?

4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one has a molecular weight of 1231.86 g/mol, XLogP of 7.18, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-20,20-dimethyl-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;20,20-dimethyl-4-[3-[2-(1-methylcyclopropyl)ethoxy]-2-oxopyrrolidin-1-yl]-10,10-dioxo-10λ6-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one;3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 159577950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).