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

C21H20F3N7O4 — CID 175704085

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

16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid (PubChem CID 175704085) has the molecular formula C21H20F3N7O4 and a molecular weight of 491.43 g/mol. Its IUPAC name is 16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 175704085
• Molecular Formula: C21H20F3N7O4
• Molecular Weight: 491.43 g/mol
• Exact Mass: 491.15
• IUPAC Name: 16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(O)CC3)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H19N7O2.C2HF3O2/c1-25-7-10(6-23-25)26-11-4-5-12(27)14-16(24-28-17(14)9-2-3-9)13(11)15-18(20)21-8-22-19(15)26;3-2(4,5)1(6)7/h6-9,12,27H,2-5H2,1H3,(H2,20,21,22);(H,6,7)
• InChIKey: JQQKPLCKANUFSI-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 158.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.43
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid (CID 175704085) is 16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid is Cn1cc(-n2c3c(c4c(N)ncnc42)-c2noc(C4CC4)c2C(O)CC3)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is JQQKPLCKANUFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2.C2HF3O2/c1-25-7-10(6-23-25)26-11-4-5-12(27)14-16(24-28-17(14)9-2-3-9)13(11)15-18(20)21-8-22-19(15)26;3-2(4,5)1(6)7/h6-9,12,27H,2-5H2,1H3,(H2,20,21,22);(H,6,7).

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

16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid has a molecular weight of 491.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 16-amino-5-cyclopropyl-11-(1-methylpyrazol-4-yl)-4-oxa-3,11,13,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-7-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175704085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).