10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid

C30H27F4N7O5 — CID 169431311

About 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid

10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid (PubChem CID 169431311) has the molecular formula C30H27F4N7O5 and a molecular weight of 641.58 g/mol. Its IUPAC name is 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid
• PubChem CID: 169431311
• Molecular Formula: C30H27F4N7O5
• Molecular Weight: 641.58 g/mol
• Exact Mass: 641.20
• IUPAC Name: 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid
• SMILES: NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn4c3c2Oc2ccccc2-4)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H26FN7O3.C2HF3O2/c29-20-14-18-23-26(24(20)35-9-6-17(30)15-35)39-22-5-2-1-4-21(22)36(23)16-19(25(18)37)27(38)33-10-12-34(13-11-33)28-31-7-3-8-32-28;3-2(4,5)1(6)7/h1-5,7-8,14,16-17H,6,9-13,15,30H2;(H,6,7)
• InChIKey: LHWQZHYRVLSXPU-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 147.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid (CID 169431311) is 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid is NC1CCN(c2c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn4c3c2Oc2ccccc2-4)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid?

The InChIKey is LHWQZHYRVLSXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3.C2HF3O2/c29-20-14-18-23-26(24(20)35-9-6-17(30)15-35)39-22-5-2-1-4-21(22)36(23)16-19(25(18)37)27(38)33-10-12-34(13-11-33)28-31-7-3-8-32-28;3-2(4,5)1(6)7/h1-5,7-8,14,16-17H,6,9-13,15,30H2;(H,6,7).

What are the key properties of 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid?

10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid has a molecular weight of 641.58 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-aminopyrrolidin-1-yl)-11-fluoro-15-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaen-14-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169431311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).