[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

C28H34F5N5O5 — CID 155531446

IUPAC[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
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)C1CCCO1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33F2N5O3.C2HF3O2/c1-16(2)29-24-25(32-10-7-18(8-11-32)36-22-6-5-17(27)14-19(22)28)31-21-15-33(12-9-20(21)30-24)26(34)23-4-3-13-35-23;3-2(4,5)1(6)7/h5-6,14,16,18,23H,3-4,7-13,15H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyIUESDHYNIWZACD-UHFFFAOYSA-N
MW615.60 g/mol
LogP4.32
Rot. Bonds6

About [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

[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 (PubChem CID 155531446) has the molecular formula C28H34F5N5O5 and a molecular weight of 615.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155531446
Molecular FormulaC28H34F5N5O5
Molecular Weight615.60 g/mol
Exact Mass615.25
IUPAC Name[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
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)C1CCCO1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33F2N5O3.C2HF3O2/c1-16(2)29-24-25(32-10-7-18(8-11-32)36-22-6-5-17(27)14-19(22)28)31-21-15-33(12-9-20(21)30-24)26(34)23-4-3-13-35-23;3-2(4,5)1(6)7/h5-6,14,16,18,23H,3-4,7-13,15H2,1-2H3,(H,29,30);(H,6,7)
InChIKeyIUESDHYNIWZACD-UHFFFAOYSA-N
XLogP4.32
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.60
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

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-[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
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
1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 118159206
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
6-benzyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
CID 131734047
[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinate
CID 137350926
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
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 166635525
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)C1CCCO1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is IUESDHYNIWZACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O3.C2HF3O2/c1-16(2)29-24-25(32-10-7-18(8-11-32)36-22-6-5-17(27)14-19(22)28)31-21-15-33(12-9-20(21)30-24)26(34)23-4-3-13-35-23;3-2(4,5)1(6)7/h5-6,14,16,18,23H,3-4,7-13,15H2,1-2H3,(H,29,30);(H,6,7).
What are the key properties of [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?
[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 has a molecular weight of 615.60 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155531446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).