1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one

C28H28F4N8O2 — CID 130363087

About 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one

1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one (PubChem CID 130363087) has the molecular formula C28H28F4N8O2 and a molecular weight of 584.58 g/mol. Its IUPAC name is 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
• PubChem CID: 130363087
• Molecular Formula: C28H28F4N8O2
• Molecular Weight: 584.58 g/mol
• Exact Mass: 584.23
• IUPAC Name: 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one
• SMILES: CC(n1nccc1-c1cc(-c2ccc(F)c(N3CCN(C(=O)C4CC4)C(C)(C)C3=O)c2)n2ncnc(N)c12)C(F)(F)F
• InChI: InChI=1S/C28H28F4N8O2/c1-15(28(30,31)32)39-20(8-9-35-39)18-13-21(40-23(18)24(33)34-14-36-40)17-6-7-19(29)22(12-17)37-10-11-38(25(41)16-4-5-16)27(2,3)26(37)42/h6-9,12-16H,4-5,10-11H2,1-3H3,(H2,33,34,36)
• InChIKey: MSSVHGJSZYFORT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 114.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one?

The IUPAC name of 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one (CID 130363087) is 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one.

What is the SMILES notation for 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one?

The canonical SMILES for 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one is CC(n1nccc1-c1cc(-c2ccc(F)c(N3CCN(C(=O)C4CC4)C(C)(C)C3=O)c2)n2ncnc(N)c12)C(F)(F)F.

What is the InChIKey of 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one?

The InChIKey is MSSVHGJSZYFORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N8O2/c1-15(28(30,31)32)39-20(8-9-35-39)18-13-21(40-23(18)24(33)34-14-36-40)17-6-7-19(29)22(12-17)37-10-11-38(25(41)16-4-5-16)27(2,3)26(37)42/h6-9,12-16H,4-5,10-11H2,1-3H3,(H2,33,34,36).

What are the key properties of 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one?

1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 584.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-4-(cyclopropanecarbonyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).