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

C23H27F4N5O2 — CID 118159119

IUPAC1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1C
InChIInChI=1S/C23H27F4N5O2/c1-13-21-18(7-10-32(13)14(2)33)29-23(22(30-21)28-12-20(26)27)31-8-5-16(6-9-31)34-19-4-3-15(24)11-17(19)25/h3-4,11,13,16,20H,5-10,12H2,1-2H3,(H,28,30)
InChIKeyDEVKCOJYOBVAJW-UHFFFAOYSA-N
MW481.49 g/mol
LogP3.95
Rot. Bonds6

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

1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 118159119) has the molecular formula C23H27F4N5O2 and a molecular weight of 481.49 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
PubChem CID118159119
Molecular FormulaC23H27F4N5O2
Molecular Weight481.49 g/mol
Exact Mass481.21
IUPAC Name1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1C
InChIInChI=1S/C23H27F4N5O2/c1-13-21-18(7-10-32(13)14(2)33)29-23(22(30-21)28-12-20(26)27)31-8-5-16(6-9-31)34-19-4-3-15(24)11-17(19)25/h3-4,11,13,16,20H,5-10,12H2,1-2H3,(H,28,30)
InChIKeyDEVKCOJYOBVAJW-UHFFFAOYSA-N
XLogP3.95
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-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-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The IUPAC name of 1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 118159119) is 1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.
What is the SMILES notation for 1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The canonical SMILES for 1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2C1C.
What is the InChIKey of 1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The InChIKey is DEVKCOJYOBVAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O2/c1-13-21-18(7-10-32(13)14(2)33)29-23(22(30-21)28-12-20(26)27)31-8-5-16(6-9-31)34-19-4-3-15(24)11-17(19)25/h3-4,11,13,16,20H,5-10,12H2,1-2H3,(H,28,30).
What are the key properties of 1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 481.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 118159119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).