(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

C24H22ClF4N5O3 — CID 90038317

IUPAC(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(F)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H21ClFN5O.C2HF3O2/c23-17-8-5-14(24)13-16(17)22(30)29-11-9-28(10-12-29)21-20(25-15-6-7-15)26-18-3-1-2-4-19(18)27-21;3-2(4,5)1(6)7/h1-5,8,13,15H,6-7,9-12H2,(H,25,26);(H,6,7)
InChIKeySTCBNMRXKNBHES-UHFFFAOYSA-N
MW539.92 g/mol
LogP4.59
Rot. Bonds4

About (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 90038317) has the molecular formula C24H22ClF4N5O3 and a molecular weight of 539.92 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID90038317
Molecular FormulaC24H22ClF4N5O3
Molecular Weight539.92 g/mol
Exact Mass539.13
IUPAC Name(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(F)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H21ClFN5O.C2HF3O2/c23-17-8-5-14(24)13-16(17)22(30)29-11-9-28(10-12-29)21-20(25-15-6-7-15)26-18-3-1-2-4-19(18)27-21;3-2(4,5)1(6)7/h1-5,8,13,15H,6-7,9-12H2,(H,25,26);(H,6,7)
InChIKeySTCBNMRXKNBHES-UHFFFAOYSA-N
XLogP4.59
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.92
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-chlorophenyl)ethyl]-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-4-carboxamide
CID 16024940
2-(cyclopropylamino)-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-N,N-dimethylquinoxaline-6-carboxamide
CID 166626675
3-[4-(4-Chlorobenzoyl)piperazin-1-yl]-2-(cyclobutylamino)quinoxaline-6-carbonitrile
CID 90037932
3-[4-(4-Chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024147
(4-Chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 127024194
2-[4-(4-Chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024282
N-cyclopropyl-3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-6,7-difluoroquinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 127024418
(2-Chloro-5-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 127024705
(4-Chloro-2,6-difluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 127024775
(5-Chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 127024776
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3R)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
CID 146208806
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]butanoic acid
CID 146208957

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 90038317) is (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(F)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1.
What is the InChIKey of (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is STCBNMRXKNBHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O.C2HF3O2/c23-17-8-5-14(24)13-16(17)22(30)29-11-9-28(10-12-29)21-20(25-15-6-7-15)26-18-3-1-2-4-19(18)27-21;3-2(4,5)1(6)7/h1-5,8,13,15H,6-7,9-12H2,(H,25,26);(H,6,7).
What are the key properties of (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 539.92 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90038317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).