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

C21H21F3N6O2 — CID 130363145

IUPAC4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C21H21F3N6O2/c1-12(31)29-8-7-28(19(32)20(29,2)3)14-6-4-5-13(9-14)16-10-15(21(22,23)24)17-18(25)26-11-27-30(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,25,26,27)
InChIKeySADJLFLGZBYVDQ-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.97
Rot. Bonds2

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

4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363145) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363145
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)N1CCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIInChI=1S/C21H21F3N6O2/c1-12(31)29-8-7-28(19(32)20(29,2)3)14-6-4-5-13(9-14)16-10-15(21(22,23)24)17-18(25)26-11-27-30(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,25,26,27)
InChIKeySADJLFLGZBYVDQ-UHFFFAOYSA-N
XLogP2.97
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363145) is 4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is CC(=O)N1CCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C.
What is the InChIKey of 4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is SADJLFLGZBYVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12(31)29-8-7-28(19(32)20(29,2)3)14-6-4-5-13(9-14)16-10-15(21(22,23)24)17-18(25)26-11-27-30(16)17/h4-6,9-11H,7-8H2,1-3H3,(H2,25,26,27).
What are the key properties of 4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 446.43 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).