5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide

C20H24ClF3N6O — CID 88572016

IUPAC5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC)CC3)c(C(F)(F)F)c2)nc1Cl
InChIInChI=1S/C20H24ClF3N6O/c1-3-14-17(21)28-19(16(27-14)18(25)31)26-12-5-6-15(13(11-12)20(22,23)24)30-9-7-29(4-2)8-10-30/h5-6,11H,3-4,7-10H2,1-2H3,(H2,25,31)(H,26,28)
InChIKeyUQZRAJAYMUQRDD-UHFFFAOYSA-N
MW456.90 g/mol
LogP3.70
Rot. Bonds6

About 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide

5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide (PubChem CID 88572016) has the molecular formula C20H24ClF3N6O and a molecular weight of 456.90 g/mol. Its IUPAC name is 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
PubChem CID88572016
Molecular FormulaC20H24ClF3N6O
Molecular Weight456.90 g/mol
Exact Mass456.17
IUPAC Name5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC)CC3)c(C(F)(F)F)c2)nc1Cl
InChIInChI=1S/C20H24ClF3N6O/c1-3-14-17(21)28-19(16(27-14)18(25)31)26-12-5-6-15(13(11-12)20(22,23)24)30-9-7-29(4-2)8-10-30/h5-6,11H,3-4,7-10H2,1-2H3,(H2,25,31)(H,26,28)
InChIKeyUQZRAJAYMUQRDD-UHFFFAOYSA-N
XLogP3.70
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-6-ethyl-3-[3-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 88571970
5-chloro-6-ethyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 87092141
5-chloro-6-ethyl-3-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrazine-2-carboxamide
CID 88569779
3-[4-(4-cyclopropylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
CID 91801274
tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 88569552
3-anilino-5-chloro-6-ethylpyrazine-2-carboxamide
CID 155756328
5-chloro-6-ethyl-3-(3-methyl-4-spiro[indene-1,4'-piperidine]-1'-ylanilino)pyrazine-2-carboxamide
CID 88569575
5-chloro-3-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-6-(2-hydroxypropan-2-yl)pyrazine-2-carboxamide
CID 88569782
3-[3-(2-aminoethyl)anilino]-5-chloro-6-ethylpyrazine-2-carboxamide
CID 167487007
2-(4-ethylpiperazin-1-yl)-5-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 91677312
[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methanamine
CID 79016220
6-ethyl-5-[(4-hydroxy-4-methylcyclohexyl)amino]-3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66643155

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide (CID 88572016) is 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CC)CC3)c(C(F)(F)F)c2)nc1Cl.
What is the InChIKey of 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide?
The InChIKey is UQZRAJAYMUQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N6O/c1-3-14-17(21)28-19(16(27-14)18(25)31)26-12-5-6-15(13(11-12)20(22,23)24)30-9-7-29(4-2)8-10-30/h5-6,11H,3-4,7-10H2,1-2H3,(H2,25,31)(H,26,28).
What are the key properties of 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide?
5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide has a molecular weight of 456.90 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-3-[4-(4-ethylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 88572016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).