1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C23H25F3N6O5 — CID 175745009

About 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 175745009) has the molecular formula C23H25F3N6O5 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 175745009
• Molecular Formula: C23H25F3N6O5
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.18
• IUPAC Name: 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(O)CC3)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N6O3.C2HF3O2/c1-10(28)26-7-6-12(8-26)27-13-4-5-14(29)16-18(25-30-19(16)11-2-3-11)15(13)17-20(22)23-9-24-21(17)27;3-2(4,5)1(6)7/h9,11-12,14,29H,2-8H2,1H3,(H2,22,23,24);(H,6,7)
• InChIKey: YXLDMFDBGVOPAO-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 160.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 175745009) is 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(O)CC3)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is YXLDMFDBGVOPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3.C2HF3O2/c1-10(28)26-7-6-12(8-26)27-13-4-5-14(29)16-18(25-30-19(16)11-2-3-11)15(13)17-20(22)23-9-24-21(17)27;3-2(4,5)1(6)7/h9,11-12,14,29H,2-8H2,1H3,(H2,22,23,24);(H,6,7).

What are the key properties of 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 522.48 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(16-amino-5-cyclopropyl-7-hydroxy-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-11-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175745009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).