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

C27H29F3N8O3 — CID 130363664

IUPAC4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(-c2cc(-c3ccnn3C(C)C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C27H29F3N8O3/c1-15(27(28,29)30)37-19(8-9-33-37)18-13-20(38-23(18)24(31)32-14-34-38)17-6-7-22(41-5)21(12-17)35-10-11-36(16(2)39)26(3,4)25(35)40/h6-9,12-15H,10-11H2,1-5H3,(H2,31,32,34)
InChIKeyJKDDXYJQJYTIHT-UHFFFAOYSA-N
MW570.58 g/mol
LogP3.95
Rot. Bonds5

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

4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one (PubChem CID 130363664) has the molecular formula C27H29F3N8O3 and a molecular weight of 570.58 g/mol. Its IUPAC name is 4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one
PubChem CID130363664
Molecular FormulaC27H29F3N8O3
Molecular Weight570.58 g/mol
Exact Mass570.23
IUPAC Name4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(-c2cc(-c3ccnn3C(C)C(F)(F)F)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIInChI=1S/C27H29F3N8O3/c1-15(27(28,29)30)37-19(8-9-33-37)18-13-20(38-23(18)24(31)32-14-34-38)17-6-7-22(41-5)21(12-17)35-10-11-36(16(2)39)26(3,4)25(35)40/h6-9,12-15H,10-11H2,1-5H3,(H2,31,32,34)
InChIKeyJKDDXYJQJYTIHT-UHFFFAOYSA-N
XLogP3.95
TPSA123.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one (CID 130363664) is 4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one is COc1ccc(-c2cc(-c3ccnn3C(C)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-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is JKDDXYJQJYTIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O3/c1-15(27(28,29)30)37-19(8-9-33-37)18-13-20(38-23(18)24(31)32-14-34-38)17-6-7-22(41-5)21(12-17)35-10-11-36(16(2)39)26(3,4)25(35)40/h6-9,12-15H,10-11H2,1-5H3,(H2,31,32,34).
What are the key properties of 4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one?
4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 570.58 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[5-[4-amino-5-[2-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxyphenyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 130363664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).