2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide

C24H24F5N7O3 — CID 130362907

IUPAC2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide
SMILESCC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(=O)NCC(F)F)C(=O)C1(C)C
InChIInChI=1S/C24H24F5N7O3/c1-12(37)35-7-6-34(22(39)23(35,2)3)17-8-13(4-5-14(17)21(38)31-10-18(25)26)16-9-15(24(27,28)29)19-20(30)32-11-33-36(16)19/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H,31,38)(H2,30,32,33)
InChIKeyMQTPIFIQLNQDTL-UHFFFAOYSA-N
MW553.49 g/mol
LogP2.97
Rot. Bonds5

About 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide

2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide (PubChem CID 130362907) has the molecular formula C24H24F5N7O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide.

Molecular Properties

Compound Name2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide
PubChem CID130362907
Molecular FormulaC24H24F5N7O3
Molecular Weight553.49 g/mol
Exact Mass553.19
IUPAC Name2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide
SMILESCC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(=O)NCC(F)F)C(=O)C1(C)C
InChIInChI=1S/C24H24F5N7O3/c1-12(37)35-7-6-34(22(39)23(35,2)3)17-8-13(4-5-14(17)21(38)31-10-18(25)26)16-9-15(24(27,28)29)19-20(30)32-11-33-36(16)19/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H,31,38)(H2,30,32,33)
InChIKeyMQTPIFIQLNQDTL-UHFFFAOYSA-N
XLogP2.97
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide?
The IUPAC name of 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide (CID 130362907) is 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide.
What is the SMILES notation for 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide?
The canonical SMILES for 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide is CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(=O)NCC(F)F)C(=O)C1(C)C.
What is the InChIKey of 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide?
The InChIKey is MQTPIFIQLNQDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N7O3/c1-12(37)35-7-6-34(22(39)23(35,2)3)17-8-13(4-5-14(17)21(38)31-10-18(25)26)16-9-15(24(27,28)29)19-20(30)32-11-33-36(16)19/h4-5,8-9,11,18H,6-7,10H2,1-3H3,(H,31,38)(H2,30,32,33).
What are the key properties of 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide?
2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide has a molecular weight of 553.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3,3-dimethyl-2-oxopiperazin-1-yl)-4-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,2-difluoroethyl)benzamide is sourced from PubChem (CID 130362907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).