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

C23H25F3N6O3 — CID 130363035

IUPAC4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCOCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C23H25F3N6O3/c1-13(33)31-8-7-30(21(34)22(31,2)3)17-9-14(5-6-15(17)11-35-4)18-10-16(23(24,25)26)19-20(27)28-12-29-32(18)19/h5-6,9-10,12H,7-8,11H2,1-4H3,(H2,27,28,29)
InChIKeyWAIVTPKLTZYYFN-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.12
Rot. Bonds4

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

4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363035) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363035
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one
SMILESCOCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C23H25F3N6O3/c1-13(33)31-8-7-30(21(34)22(31,2)3)17-9-14(5-6-15(17)11-35-4)18-10-16(23(24,25)26)19-20(27)28-12-29-32(18)19/h5-6,9-10,12H,7-8,11H2,1-4H3,(H2,27,28,29)
InChIKeyWAIVTPKLTZYYFN-UHFFFAOYSA-N
XLogP3.12
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one (CID 130363035) is 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one is COCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O.
What is the InChIKey of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is WAIVTPKLTZYYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-13(33)31-8-7-30(21(34)22(31,2)3)17-9-14(5-6-15(17)11-35-4)18-10-16(23(24,25)26)19-20(27)28-12-29-32(18)19/h5-6,9-10,12H,7-8,11H2,1-4H3,(H2,27,28,29).
What are the key properties of 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 490.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(methoxymethyl)phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).