3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

C25H25F5N6O2 — CID 127024727

IUPAC3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24F2N6.C2HF3O2/c1-15(2)27-22-23(29-21-11-16(13-26)3-6-20(21)28-22)31-9-7-30(8-10-31)14-17-12-18(24)4-5-19(17)25;3-2(4,5)1(6)7/h3-6,11-12,15H,7-10,14H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyOVBJXAAJAYLKBK-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.56
Rot. Bonds5

About 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127024727) has the molecular formula C25H25F5N6O2 and a molecular weight of 536.51 g/mol. Its IUPAC name is 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID127024727
Molecular FormulaC25H25F5N6O2
Molecular Weight536.51 g/mol
Exact Mass536.20
IUPAC Name3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24F2N6.C2HF3O2/c1-15(2)27-22-23(29-21-11-16(13-26)3-6-20(21)28-22)31-9-7-30(8-10-31)14-17-12-18(24)4-5-19(17)25;3-2(4,5)1(6)7/h3-6,11-12,15H,7-10,14H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyOVBJXAAJAYLKBK-UHFFFAOYSA-N
XLogP4.56
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 127024727) is 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(F)ccc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OVBJXAAJAYLKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6.C2HF3O2/c1-15(2)27-22-23(29-21-11-16(13-26)3-6-20(21)28-22)31-9-7-30(8-10-31)14-17-12-18(24)4-5-19(17)25;3-2(4,5)1(6)7/h3-6,11-12,15H,7-10,14H2,1-2H3,(H,27,28);(H,6,7).
What are the key properties of 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 536.51 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).