N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid

C24H22Cl2F5N5O2 — CID 127024418

IUPACN-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21Cl2F2N5.C2HF3O2/c23-14-1-4-16(24)13(9-14)12-30-5-7-31(8-6-30)22-21(27-15-2-3-15)28-19-10-17(25)18(26)11-20(19)29-22;3-2(4,5)1(6)7/h1,4,9-11,15H,2-3,5-8,12H2,(H,27,28);(H,6,7)
InChIKeyKYAZBACYCKMHLZ-UHFFFAOYSA-N
MW578.37 g/mol
LogP5.74
Rot. Bonds5

About N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid

N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127024418) has the molecular formula C24H22Cl2F5N5O2 and a molecular weight of 578.37 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127024418
Molecular FormulaC24H22Cl2F5N5O2
Molecular Weight578.37 g/mol
Exact Mass577.11
IUPAC NameN-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21Cl2F2N5.C2HF3O2/c23-14-1-4-16(24)13(9-14)12-30-5-7-31(8-6-30)22-21(27-15-2-3-15)28-19-10-17(25)18(26)11-20(19)29-22;3-2(4,5)1(6)7/h1,4,9-11,15H,2-3,5-8,12H2,(H,27,28);(H,6,7)
InChIKeyKYAZBACYCKMHLZ-UHFFFAOYSA-N
XLogP5.74
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.37
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid (CID 127024418) is N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid is Fc1cc2nc(NC3CC3)c(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)nc2cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KYAZBACYCKMHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2N5.C2HF3O2/c23-14-1-4-16(24)13(9-14)12-30-5-7-31(8-6-30)22-21(27-15-2-3-15)28-19-10-17(25)18(26)11-20(19)29-22;3-2(4,5)1(6)7/h1,4,9-11,15H,2-3,5-8,12H2,(H,27,28);(H,6,7).
What are the key properties of N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid?
N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 578.37 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).