1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

C24H31F2N5O2 — CID 118159163

IUPAC1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1C
InChIInChI=1S/C24H31F2N5O2/c1-14(2)27-23-24(29-22-15(3)31(16(4)32)12-9-20(22)28-23)30-10-7-18(8-11-30)33-21-6-5-17(25)13-19(21)26/h5-6,13-15,18H,7-12H2,1-4H3,(H,27,28)
InChIKeyARTKLIDEGICUHA-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.09
Rot. Bonds5

About 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 118159163) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
PubChem CID118159163
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1C
InChIInChI=1S/C24H31F2N5O2/c1-14(2)27-23-24(29-22-15(3)31(16(4)32)12-9-20(22)28-23)30-10-7-18(8-11-30)33-21-6-5-17(25)13-19(21)26/h5-6,13-15,18H,7-12H2,1-4H3,(H,27,28)
InChIKeyARTKLIDEGICUHA-UHFFFAOYSA-N
XLogP4.09
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The IUPAC name of 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 118159163) is 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The canonical SMILES for 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1C.
What is the InChIKey of 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The InChIKey is ARTKLIDEGICUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-14(2)27-23-24(29-22-15(3)31(16(4)32)12-9-20(22)28-23)30-10-7-18(8-11-30)33-21-6-5-17(25)13-19(21)26/h5-6,13-15,18H,7-12H2,1-4H3,(H,27,28).
What are the key properties of 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 459.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 118159163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).