4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one

C28H36F3N10O2+ — CID 162614661

About 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one

4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one (PubChem CID 162614661) has the molecular formula C28H36F3N10O2+ and a molecular weight of 601.66 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one
• PubChem CID: 162614661
• Molecular Formula: C28H36F3N10O2+
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.30
• IUPAC Name: 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one
• SMILES: CC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CC6CC(C4)[N+]65C(=O)CCC(F)(F)F)cccn3n2)cn1
• InChI: InChI=1S/C28H36F3N10O2/c1-18(26(43)37-10-8-36(2)9-11-37)40-15-19(14-32-40)33-27-34-25-23(4-3-7-39(25)35-27)38-16-21-12-20-13-22(17-38)41(20,21)24(42)5-6-28(29,30)31/h3-4,7,14-15,18,20-22H,5-6,8-13,16-17H2,1-2H3,(H,33,35)/q+1
• InChIKey: XVLUDHXDTZJXJQ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 103.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one?

The IUPAC name of 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one (CID 162614661) is 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one.

What is the SMILES notation for 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one?

The canonical SMILES for 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one is CC(C(=O)N1CCN(C)CC1)n1cc(Nc2nc3c(N4CC5CC6CC(C4)[N+]65C(=O)CCC(F)(F)F)cccn3n2)cn1.

What is the InChIKey of 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one?

The InChIKey is XVLUDHXDTZJXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N10O2/c1-18(26(43)37-10-8-36(2)9-11-37)40-15-19(14-32-40)33-27-34-25-23(4-3-7-39(25)35-27)38-16-21-12-20-13-22(17-38)41(20,21)24(42)5-6-28(29,30)31/h3-4,7,14-15,18,20-22H,5-6,8-13,16-17H2,1-2H3,(H,33,35)/q+1.

What are the key properties of 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one?

4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one has a molecular weight of 601.66 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-1-[7-[2-[[1-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-7-aza-9-azoniatricyclo[3.3.1.03,9]nonan-9-yl]butan-1-one is sourced from PubChem (CID 162614661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).