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

C24H27F3N6O3 — CID 130363404

IUPAC4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(1S)-1-hydroxypropyl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC[C@H](O)c1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C24H27F3N6O3/c1-5-19(35)15-7-6-14(10-18(15)31-8-9-32(13(2)34)23(3,4)22(31)36)17-11-16(24(25,26)27)20-21(28)29-12-30-33(17)20/h6-7,10-12,19,35H,5,8-9H2,1-4H3,(H2,28,29,30)/t19-/m0/s1
InChIKeyBAWYKPWKXOKSTJ-IBGZPJMESA-N
MW504.51 g/mol
LogP3.41
Rot. Bonds4

About 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(1S)-1-hydroxypropyl]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-[(1S)-1-hydroxypropyl]phenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363404) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 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-[(1S)-1-hydroxypropyl]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-[(1S)-1-hydroxypropyl]phenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363404
Molecular FormulaC24H27F3N6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(1S)-1-hydroxypropyl]phenyl]-3,3-dimethylpiperazin-2-one
SMILESCC[C@H](O)c1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C24H27F3N6O3/c1-5-19(35)15-7-6-14(10-18(15)31-8-9-32(13(2)34)23(3,4)22(31)36)17-11-16(24(25,26)27)20-21(28)29-12-30-33(17)20/h6-7,10-12,19,35H,5,8-9H2,1-4H3,(H2,28,29,30)/t19-/m0/s1
InChIKeyBAWYKPWKXOKSTJ-IBGZPJMESA-N
XLogP3.41
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-[(1S)-1-hydroxypropyl]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-[(1S)-1-hydroxypropyl]phenyl]-3,3-dimethylpiperazin-2-one (CID 130363404) is 4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-[(1S)-1-hydroxypropyl]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-[(1S)-1-hydroxypropyl]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-[(1S)-1-hydroxypropyl]phenyl]-3,3-dimethylpiperazin-2-one is CC[C@H](O)c1ccc(-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-[(1S)-1-hydroxypropyl]phenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is BAWYKPWKXOKSTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-5-19(35)15-7-6-14(10-18(15)31-8-9-32(13(2)34)23(3,4)22(31)36)17-11-16(24(25,26)27)20-21(28)29-12-30-33(17)20/h6-7,10-12,19,35H,5,8-9H2,1-4H3,(H2,28,29,30)/t19-/m0/s1.
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-[(1S)-1-hydroxypropyl]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-[(1S)-1-hydroxypropyl]phenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 504.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 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-[(1S)-1-hydroxypropyl]phenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).