1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one

C27H29F3N6O3 — CID 170794204

IUPAC1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3ccc(F)c(N)n3)nc2C1
InChIInChI=1S/C27H29F3N6O3/c1-27(2,38)26(37)36-12-9-19-21(14-36)32-23(20-5-4-17(29)24(31)33-20)25(34-19)35-10-7-16(8-11-35)39-22-6-3-15(28)13-18(22)30/h3-6,13,16,38H,7-12,14H2,1-2H3,(H2,31,33)
InChIKeyWTUOFAOVCUMMNU-UHFFFAOYSA-N
MW542.56 g/mol
LogP3.24
Rot. Bonds5

About 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one

1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 170794204) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID170794204
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3ccc(F)c(N)n3)nc2C1
InChIInChI=1S/C27H29F3N6O3/c1-27(2,38)26(37)36-12-9-19-21(14-36)32-23(20-5-4-17(29)24(31)33-20)25(34-19)35-10-7-16(8-11-35)39-22-6-3-15(28)13-18(22)30/h3-6,13,16,38H,7-12,14H2,1-2H3,(H2,31,33)
InChIKeyWTUOFAOVCUMMNU-UHFFFAOYSA-N
XLogP3.24
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one (CID 170794204) is 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(-c3ccc(F)c(N)n3)nc2C1.
What is the InChIKey of 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is WTUOFAOVCUMMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-27(2,38)26(37)36-12-9-19-21(14-36)32-23(20-5-4-17(29)24(31)33-20)25(34-19)35-10-7-16(8-11-35)39-22-6-3-15(28)13-18(22)30/h3-6,13,16,38H,7-12,14H2,1-2H3,(H2,31,33).
What are the key properties of 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one?
1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 542.56 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-amino-5-fluoro-2-pyridinyl)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 170794204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).