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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid

C25H26F9N5O4 — CID 155523442

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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid
SMILESCC1c2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CCN1C(=O)C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25F6N5O2.C2HF3O2/c1-12-19-16(6-9-34(12)23(35)20(28)29)31-22(21(32-19)30-11-18(26)27)33-7-4-14(5-8-33)36-17-3-2-13(24)10-15(17)25;3-2(4,5)1(6)7/h2-3,10,12,14,18,20H,4-9,11H2,1H3,(H,30,32);(H,6,7)
InChIKeyLCRZFCCSIHXNCN-UHFFFAOYSA-N
MW631.50 g/mol
LogP4.82
Rot. Bonds7

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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid

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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid (PubChem CID 155523442) has the molecular formula C25H26F9N5O4 and a molecular weight of 631.50 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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid.

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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid
PubChem CID155523442
Molecular FormulaC25H26F9N5O4
Molecular Weight631.50 g/mol
Exact Mass631.18
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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid
SMILESCC1c2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CCN1C(=O)C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25F6N5O2.C2HF3O2/c1-12-19-16(6-9-34(12)23(35)20(28)29)31-22(21(32-19)30-11-18(26)27)33-7-4-14(5-8-33)36-17-3-2-13(24)10-15(17)25;3-2(4,5)1(6)7/h2-3,10,12,14,18,20H,4-9,11H2,1H3,(H,30,32);(H,6,7)
InChIKeyLCRZFCCSIHXNCN-UHFFFAOYSA-N
XLogP4.82
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid 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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid?
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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid (CID 155523442) 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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid.
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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid?
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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid is CC1c2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CCN1C(=O)C(F)F.O=C(O)C(F)(F)F.
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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LCRZFCCSIHXNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N5O2.C2HF3O2/c1-12-19-16(6-9-34(12)23(35)20(28)29)31-22(21(32-19)30-11-18(26)27)33-7-4-14(5-8-33)36-17-3-2-13(24)10-15(17)25;3-2(4,5)1(6)7/h2-3,10,12,14,18,20H,4-9,11H2,1H3,(H,30,32);(H,6,7).
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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid?
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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid has a molecular weight of 631.50 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155523442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).