1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid

C26H30F7N5O4 — CID 155532872

IUPAC1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)C(F)F)C2C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29F4N5O2.C2HF3O2/c1-13(2)29-22-23(30-18-8-11-33(24(34)21(27)28)14(3)20(18)31-22)32-9-6-16(7-10-32)35-19-5-4-15(25)12-17(19)26;3-2(4,5)1(6)7/h4-5,12-14,16,21H,6-11H2,1-3H3,(H,29,31);(H,6,7)
InChIKeyRDLZNLVCGVEZFD-UHFFFAOYSA-N
MW609.54 g/mol
LogP4.97
Rot. Bonds6

About 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid

1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid (PubChem CID 155532872) has the molecular formula C26H30F7N5O4 and a molecular weight of 609.54 g/mol. Its IUPAC name is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid
PubChem CID155532872
Molecular FormulaC26H30F7N5O4
Molecular Weight609.54 g/mol
Exact Mass609.22
IUPAC Name1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)C(F)F)C2C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29F4N5O2.C2HF3O2/c1-13(2)29-22-23(30-18-8-11-33(24(34)21(27)28)14(3)20(18)31-22)32-9-6-16(7-10-32)35-19-5-4-15(25)12-17(19)26;3-2(4,5)1(6)7/h4-5,12-14,16,21H,6-11H2,1-3H3,(H,29,31);(H,6,7)
InChIKeyRDLZNLVCGVEZFD-UHFFFAOYSA-N
XLogP4.97
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-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-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid (CID 155532872) is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-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-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid is CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)C(F)F)C2C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RDLZNLVCGVEZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N5O2.C2HF3O2/c1-13(2)29-22-23(30-18-8-11-33(24(34)21(27)28)14(3)20(18)31-22)32-9-6-16(7-10-32)35-19-5-4-15(25)12-17(19)26;3-2(4,5)1(6)7/h4-5,12-14,16,21H,6-11H2,1-3H3,(H,29,31);(H,6,7).
What are the key properties of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid?
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid has a molecular weight of 609.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155532872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).