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

C25H23F5N6O2 — CID 127024688

IUPAC2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(F)ccc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F2N6.C2HF3O2/c24-17-2-5-19(25)16(12-17)14-30-7-9-31(10-8-30)23-22(27-18-3-4-18)28-20-6-1-15(13-26)11-21(20)29-23;3-2(4,5)1(6)7/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28);(H,6,7)
InChIKeyDYFSMZWCIRAOCV-UHFFFAOYSA-N
MW534.49 g/mol
LogP4.31
Rot. Bonds5

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

2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127024688) has the molecular formula C25H23F5N6O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID127024688
Molecular FormulaC25H23F5N6O2
Molecular Weight534.49 g/mol
Exact Mass534.18
IUPAC Name2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(F)ccc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F2N6.C2HF3O2/c24-17-2-5-19(25)16(12-17)14-30-7-9-31(10-8-30)23-22(27-18-3-4-18)28-20-6-1-15(13-26)11-21(20)29-23;3-2(4,5)1(6)7/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28);(H,6,7)
InChIKeyDYFSMZWCIRAOCV-UHFFFAOYSA-N
XLogP4.31
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 127024688) is 2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2nc(NC3CC3)c(N3CCN(Cc4cc(F)ccc4F)CC3)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is DYFSMZWCIRAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6.C2HF3O2/c24-17-2-5-19(25)16(12-17)14-30-7-9-31(10-8-30)23-22(27-18-3-4-18)28-20-6-1-15(13-26)11-21(20)29-23;3-2(4,5)1(6)7/h1-2,5-6,11-12,18H,3-4,7-10,14H2,(H,27,28);(H,6,7).
What are the key properties of 2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 534.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).