8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid

C23H28ClF3N4O4 — CID 11420977

IUPAC8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27ClN4O2.C2HF3O2/c1-5-7-10-25(6-2)18-11-14(3)23-21-20(18)24-19(27)13-26(21)17-9-8-15(28-4)12-16(17)22;3-2(4,5)1(6)7/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27);(H,6,7)
InChIKeyIPLJODHOBMJVDD-UHFFFAOYSA-N
MW516.95 g/mol
LogP5.40
Rot. Bonds7

About 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid

8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 11420977) has the molecular formula C23H28ClF3N4O4 and a molecular weight of 516.95 g/mol. Its IUPAC name is 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID11420977
Molecular FormulaC23H28ClF3N4O4
Molecular Weight516.95 g/mol
Exact Mass516.18
IUPAC Name8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27ClN4O2.C2HF3O2/c1-5-7-10-25(6-2)18-11-14(3)23-21-20(18)24-19(27)13-26(21)17-9-8-15(28-4)12-16(17)22;3-2(4,5)1(6)7/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27);(H,6,7)
InChIKeyIPLJODHOBMJVDD-UHFFFAOYSA-N
XLogP5.40
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.95
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[Butyl(ethyl)amino]-4-(2-chloro-5-fluoro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 11785948
8-[Butyl(ethyl)amino]-4-(6-methoxy-2-methyl-3-pyridinyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 11181032
4-(2-Chloro-5-fluoro-4-methoxy-phenyl)-8-(ethyl-isopropyl-amino)-6-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 11211931
8-(Butylamino)-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 11202623
4-(2-Chloro-4-methoxyphenyl)-8-(ethylamino)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid
CID 11431118
1-(2-Chloro-4-methoxyphenyl)-3-[[6-(dimethylamino)-2-pyridinyl]methyl]urea
CID 75435298
2-chloro-6-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11710780
6-chloro-4-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 57941079
4-(7-chloro-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 170347436
7-[2-chloro-4-(trifluoromethoxy)phenyl]-3,5,6,8-tetrahydro-1H-imidazo[4,5-b][1,6]naphthyridin-2-one
CID 171842575
8-(Butyl-ethyl-amino)-4-(2-chloro-5-fluoro-4-methoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one; TFA
CID 9931946
8-Butylamino-4-(2-chloro-4-methoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one; TFA
CID 11202624

Frequently Asked Questions

What is the IUPAC name of 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid (CID 11420977) is 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid is CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is IPLJODHOBMJVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.C2HF3O2/c1-5-7-10-25(6-2)18-11-14(3)23-21-20(18)24-19(27)13-26(21)17-9-8-15(28-4)12-16(17)22;3-2(4,5)1(6)7/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27);(H,6,7).
What are the key properties of 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid?
8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 516.95 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[butyl(ethyl)amino]-4-(2-chloro-4-methoxyphenyl)-6-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11420977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).