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

C23H27F4N5O2 — CID 118159131

IUPAC1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2CC1C
InChIInChI=1S/C23H27F4N5O2/c1-13-9-18-19(12-32(13)14(2)33)30-23(22(29-18)28-11-21(26)27)31-7-5-16(6-8-31)34-20-4-3-15(24)10-17(20)25/h3-4,10,13,16,21H,5-9,11-12H2,1-2H3,(H,28,29)
InChIKeyBEIMMJQYRZFALE-UHFFFAOYSA-N
MW481.49 g/mol
LogP3.77
Rot. Bonds6

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

1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (PubChem CID 118159131) has the molecular formula C23H27F4N5O2 and a molecular weight of 481.49 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
PubChem CID118159131
Molecular FormulaC23H27F4N5O2
Molecular Weight481.49 g/mol
Exact Mass481.21
IUPAC Name1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
SMILESCC(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2CC1C
InChIInChI=1S/C23H27F4N5O2/c1-13-9-18-19(12-32(13)14(2)33)30-23(22(29-18)28-11-21(26)27)31-7-5-16(6-8-31)34-20-4-3-15(24)10-17(20)25/h3-4,10,13,16,21H,5-9,11-12H2,1-2H3,(H,28,29)
InChIKeyBEIMMJQYRZFALE-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-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-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The IUPAC name of 1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone (CID 118159131) is 1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone.
What is the SMILES notation for 1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The canonical SMILES for 1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is CC(=O)N1Cc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NCC(F)F)nc2CC1C.
What is the InChIKey of 1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
The InChIKey is BEIMMJQYRZFALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O2/c1-13-9-18-19(12-32(13)14(2)33)30-23(22(29-18)28-11-21(26)27)31-7-5-16(6-8-31)34-20-4-3-15(24)10-17(20)25/h3-4,10,13,16,21H,5-9,11-12H2,1-2H3,(H,28,29).
What are the key properties of 1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone?
1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone has a molecular weight of 481.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone is sourced from PubChem (CID 118159131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).