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

C23H30FN5O3S — CID 118159373

IUPAC1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(NC(C)C)c(N3CCC(S(=O)(=O)c4ccc(F)cc4)CC3)nc2C1
InChIInChI=1S/C23H30FN5O3S/c1-15(2)25-22-23(27-21-14-29(16(3)30)13-10-20(21)26-22)28-11-8-19(9-12-28)33(31,32)18-6-4-17(24)5-7-18/h4-7,15,19H,8-14H2,1-3H3,(H,25,26)
InChIKeyDATMUIHVACAMGB-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.78
Rot. Bonds5

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

1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 118159373) has the molecular formula C23H30FN5O3S and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
PubChem CID118159373
Molecular FormulaC23H30FN5O3S
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Name1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(NC(C)C)c(N3CCC(S(=O)(=O)c4ccc(F)cc4)CC3)nc2C1
InChIInChI=1S/C23H30FN5O3S/c1-15(2)25-22-23(27-21-14-29(16(3)30)13-10-20(21)26-22)28-11-8-19(9-12-28)33(31,32)18-6-4-17(24)5-7-18/h4-7,15,19H,8-14H2,1-3H3,(H,25,26)
InChIKeyDATMUIHVACAMGB-UHFFFAOYSA-N
XLogP2.78
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 118159373) is 1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-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-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-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(S(=O)(=O)c4ccc(F)cc4)CC3)nc2C1.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The InChIKey is DATMUIHVACAMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3S/c1-15(2)25-22-23(27-21-14-29(16(3)30)13-10-20(21)26-22)28-11-8-19(9-12-28)33(31,32)18-6-4-17(24)5-7-18/h4-7,15,19H,8-14H2,1-3H3,(H,25,26).
What are the key properties of 1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 475.59 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 118159373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).