(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one

C26H26F4N8O2 — CID 130363666

IUPAC(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C26H26F4N8O2/c1-14-11-35(15(2)39)25(3,4)24(40)37(14)21-9-16(5-6-18(21)27)20-10-17(22-23(31)32-13-34-38(20)22)19-7-8-33-36(19)12-26(28,29)30/h5-10,13-14H,11-12H2,1-4H3,(H2,31,32,34)/t14-/m0/s1
InChIKeyJCDVVSIVAWSMRQ-AWEZNQCLSA-N
MW558.54 g/mol
LogP3.91
Rot. Bonds4

About (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one

(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one (PubChem CID 130363666) has the molecular formula C26H26F4N8O2 and a molecular weight of 558.54 g/mol. Its IUPAC name is (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one.

Molecular Properties

Compound Name(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
PubChem CID130363666
Molecular FormulaC26H26F4N8O2
Molecular Weight558.54 g/mol
Exact Mass558.21
IUPAC Name(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one
SMILESCC(=O)N1C[C@H](C)N(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C26H26F4N8O2/c1-14-11-35(15(2)39)25(3,4)24(40)37(14)21-9-16(5-6-18(21)27)20-10-17(22-23(31)32-13-34-38(20)22)19-7-8-33-36(19)12-26(28,29)30/h5-10,13-14H,11-12H2,1-4H3,(H2,31,32,34)/t14-/m0/s1
InChIKeyJCDVVSIVAWSMRQ-AWEZNQCLSA-N
XLogP3.91
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
The IUPAC name of (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one (CID 130363666) is (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one.
What is the SMILES notation for (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
The canonical SMILES for (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one is CC(=O)N1C[C@H](C)N(c2cc(-c3cc(-c4ccnn4CC(F)(F)F)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.
What is the InChIKey of (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
The InChIKey is JCDVVSIVAWSMRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H26F4N8O2/c1-14-11-35(15(2)39)25(3,4)24(40)37(14)21-9-16(5-6-18(21)27)20-10-17(22-23(31)32-13-34-38(20)22)19-7-8-33-36(19)12-26(28,29)30/h5-10,13-14H,11-12H2,1-4H3,(H2,31,32,34)/t14-/m0/s1.
What are the key properties of (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one?
(6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one has a molecular weight of 558.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-acetyl-1-[5-[4-amino-5-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-fluorophenyl]-3,3,6-trimethylpiperazin-2-one is sourced from PubChem (CID 130363666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).