[3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate

C26H31F2N5O4 — CID 118159128

IUPAC[3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate
SMILESCC(=O)OC1CC(Nc2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)C1
InChIInChI=1S/C26H31F2N5O4/c1-15(34)33-10-7-22-23(14-33)30-25(29-18-12-20(13-18)36-16(2)35)26(31-22)32-8-5-19(6-9-32)37-24-4-3-17(27)11-21(24)28/h3-4,11,18-20H,5-10,12-14H2,1-2H3,(H,29,30)
InChIKeyFHDHUFKLDXIYOW-UHFFFAOYSA-N
MW515.56 g/mol
LogP3.21
Rot. Bonds6

About [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate

[3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate (PubChem CID 118159128) has the molecular formula C26H31F2N5O4 and a molecular weight of 515.56 g/mol. Its IUPAC name is [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate.

Molecular Properties

Compound Name[3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate
PubChem CID118159128
Molecular FormulaC26H31F2N5O4
Molecular Weight515.56 g/mol
Exact Mass515.23
IUPAC Name[3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate
SMILESCC(=O)OC1CC(Nc2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)C1
InChIInChI=1S/C26H31F2N5O4/c1-15(34)33-10-7-22-23(14-33)30-25(29-18-12-20(13-18)36-16(2)35)26(31-22)32-8-5-19(6-9-32)37-24-4-3-17(27)11-21(24)28/h3-4,11,18-20H,5-10,12-14H2,1-2H3,(H,29,30)
InChIKeyFHDHUFKLDXIYOW-UHFFFAOYSA-N
XLogP3.21
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate?
The IUPAC name of [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate (CID 118159128) is [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate.
What is the SMILES notation for [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate?
The canonical SMILES for [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate is CC(=O)OC1CC(Nc2nc3c(nc2N2CCC(Oc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)C1.
What is the InChIKey of [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate?
The InChIKey is FHDHUFKLDXIYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O4/c1-15(34)33-10-7-22-23(14-33)30-25(29-18-12-20(13-18)36-16(2)35)26(31-22)32-8-5-19(6-9-32)37-24-4-3-17(27)11-21(24)28/h3-4,11,18-20H,5-10,12-14H2,1-2H3,(H,29,30).
What are the key properties of [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate?
[3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate has a molecular weight of 515.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate is sourced from PubChem (CID 118159128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).