1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde

C58H63F3N16O4 — CID 161406018

About 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde

1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 161406018) has the molecular formula C58H63F3N16O4 and a molecular weight of 1105.24 g/mol. Its IUPAC name is 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161406018
• Molecular Formula: C58H63F3N16O4
• Molecular Weight: 1105.24 g/mol
• Exact Mass: 1104.52
• IUPAC Name: 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde
• SMILES: CCC(=O)N1CCn2c(C3CN(CC(=O)c4ccccc4)C3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1.CCC(=O)N1CCn2c(C3CNC3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1.O=CC(F)(F)F
• InChI: InChI=1S/C32H34N8O2.C24H28N8O.C2HF3O/c1-4-29(42)39-12-13-40-27(19-39)31(34-32(40)24-17-38(18-24)20-28(41)21-8-6-5-7-9-21)22-10-11-26-25(14-22)30(35-37(26)3)23-15-33-36(2)16-23;1-4-21(33)31-7-8-32-20(14-31)23(27-24(32)16-10-25-11-16)15-5-6-19-18(9-15)22(28-30(19)3)17-12-26-29(2)13-17;3-2(4,5)1-6/h5-11,14-16,24H,4,12-13,17-20H2,1-3H3;5-6,9,12-13,16,25H,4,7-8,10-11,14H2,1-3H3;1H
• InChIKey: VUVQJLRVEOVWSU-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 196.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.24
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde (CID 161406018) is 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is CCC(=O)N1CCn2c(C3CN(CC(=O)c4ccccc4)C3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1.CCC(=O)N1CCn2c(C3CNC3)nc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2C1.O=CC(F)(F)F.

What is the InChIKey of 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is VUVQJLRVEOVWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2.C24H28N8O.C2HF3O/c1-4-29(42)39-12-13-40-27(19-39)31(34-32(40)24-17-38(18-24)20-28(41)21-8-6-5-7-9-21)22-10-11-26-25(14-22)30(35-37(26)3)23-15-33-36(2)16-23;1-4-21(33)31-7-8-32-20(14-31)23(27-24(32)16-10-25-11-16)15-5-6-19-18(9-15)22(28-30(19)3)17-12-26-29(2)13-17;3-2(4,5)1-6/h5-11,14-16,24H,4,12-13,17-20H2,1-3H3;5-6,9,12-13,16,25H,4,7-8,10-11,14H2,1-3H3;1H.

What are the key properties of 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde?

1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1105.24 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azetidin-3-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(1-phenacylazetidin-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161406018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).