3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid

C24H28F4N6O3 — CID 131734026

IUPAC3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(C#N)cc3F)CC1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27FN6O.C2HF3O2/c1-14(2)26-21-22(28-18-5-8-25-13-19(18)27-21)29-9-6-16(7-10-29)30-20-4-3-15(12-24)11-17(20)23;3-2(4,5)1(6)7/h3-4,11,14,16,25H,5-10,13H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyHYXIREKDDFNJOC-UHFFFAOYSA-N
MW524.52 g/mol
LogP3.63
Rot. Bonds5

About 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid

3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 131734026) has the molecular formula C24H28F4N6O3 and a molecular weight of 524.52 g/mol. Its IUPAC name is 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID131734026
Molecular FormulaC24H28F4N6O3
Molecular Weight524.52 g/mol
Exact Mass524.22
IUPAC Name3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(C#N)cc3F)CC1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27FN6O.C2HF3O2/c1-14(2)26-21-22(28-18-5-8-25-13-19(18)27-21)29-9-6-16(7-10-29)30-20-4-3-15(12-24)11-17(20)23;3-2(4,5)1(6)7/h3-4,11,14,16,25H,5-10,13H2,1-2H3,(H,26,27);(H,6,7)
InChIKeyHYXIREKDDFNJOC-UHFFFAOYSA-N
XLogP3.63
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
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
2-[4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl]-N-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine
CID 118159259
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
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
3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid
CID 118309503
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
[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-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 172680077
N-(2,2-difluoroethyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine
CID 118159369
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
1-[3-(cyclobutylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155530682

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid (CID 131734026) is 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid is CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(C#N)cc3F)CC1)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is HYXIREKDDFNJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O.C2HF3O2/c1-14(2)26-21-22(28-18-5-8-25-13-19(18)27-21)29-9-6-16(7-10-29)30-20-4-3-15(12-24)11-17(20)23;3-2(4,5)1(6)7/h3-4,11,14,16,25H,5-10,13H2,1-2H3,(H,26,27);(H,6,7).
What are the key properties of 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid?
3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 524.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131734026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).