4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one

C24H24F3N9O2 — CID 145068608

About 4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one

4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one (PubChem CID 145068608) has the molecular formula C24H24F3N9O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is 4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 145068608
• Molecular Formula: C24H24F3N9O2
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.20
• IUPAC Name: 4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one
• SMILES: CC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccn2)C(=O)C1(C)C
• InChI: InChI=1S/C24H24F3N9O2/c1-14(37)34-9-8-33(22(38)23(34,2)3)19-10-15(4-6-29-19)18-11-16(20-21(28)30-13-32-36(18)20)17-5-7-31-35(17)12-24(25,26)27/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,28,30,32)
• InChIKey: CMNMQDXVVWKDEJ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 127.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one (CID 145068608) is 4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one.

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

The canonical SMILES for 4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccn2)C(=O)C1(C)C.

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

The InChIKey is CMNMQDXVVWKDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9O2/c1-14(37)34-9-8-33(22(38)23(34,2)3)19-10-15(4-6-29-19)18-11-16(20-21(28)30-13-32-36(18)20)17-5-7-31-35(17)12-24(25,26)27/h4-7,10-11,13H,8-9,12H2,1-3H3,(H2,28,30,32).

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

4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 527.51 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[4-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-pyridinyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 145068608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).