3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

C23H24F5N5O3 — CID 172680077

IUPAC3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2ccncc2nc1N1CCC(Oc2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F2N5O.C2HF3O2/c1-13(2)25-20-21(27-18-12-24-8-5-17(18)26-20)28-9-6-15(7-10-28)29-19-4-3-14(22)11-16(19)23;3-2(4,5)1(6)7/h3-5,8,11-13,15H,6-7,9-10H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyAGTGRBOJYSTYQA-UHFFFAOYSA-N
MW513.47 g/mol
LogP4.80
Rot. Bonds5

About 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 172680077) has the molecular formula C23H24F5N5O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID172680077
Molecular FormulaC23H24F5N5O3
Molecular Weight513.47 g/mol
Exact Mass513.18
IUPAC Name3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2ccncc2nc1N1CCC(Oc2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23F2N5O.C2HF3O2/c1-13(2)25-20-21(27-18-12-24-8-5-17(18)26-20)28-9-6-15(7-10-28)29-19-4-3-14(22)11-16(19)23;3-2(4,5)1(6)7/h3-5,8,11-13,15H,6-7,9-10H2,1-2H3,(H,25,26);(H,6,7)
InChIKeyAGTGRBOJYSTYQA-UHFFFAOYSA-N
XLogP4.80
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
CID 127024253
1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155551686
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-fluoropyrido[3,4-b]pyrazine
CID 90038113
3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid
CID 118309503
[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155531446
3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid
CID 155528397
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid
CID 135340759
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine
CID 90037622
3-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-ylpyrazino[2,3-d]pyridazin-2-amine
CID 90038396
1-[2-[4-(2,5-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
CID 177190989
1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;hydrochloride
CID 155520163
2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
CID 131734030

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid (CID 172680077) is 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid is CC(C)Nc1nc2ccncc2nc1N1CCC(Oc2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is AGTGRBOJYSTYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O.C2HF3O2/c1-13(2)25-20-21(27-18-12-24-8-5-17(18)26-20)28-9-6-15(7-10-28)29-19-4-3-14(22)11-16(19)23;3-2(4,5)1(6)7/h3-5,8,11-13,15H,6-7,9-10H2,1-2H3,(H,25,26);(H,6,7).
What are the key properties of 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 513.47 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172680077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).