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

C25H28F7N5O4 — CID 155537653

IUPAC1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27F4N5O2.C2HF3O2/c1-13(2)28-21-22(30-17-7-10-32(12-18(17)29-21)23(33)20(26)27)31-8-5-15(6-9-31)34-19-4-3-14(24)11-16(19)25;3-2(4,5)1(6)7/h3-4,11,13,15,20H,5-10,12H2,1-2H3,(H,28,29);(H,6,7)
InChIKeyZKMPQNXNPWOUNH-UHFFFAOYSA-N
MW595.52 g/mol
LogP4.41
Rot. Bonds6

About 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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]-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 155537653) has the molecular formula C25H28F7N5O4 and a molecular weight of 595.52 g/mol. Its IUPAC name is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid
PubChem CID155537653
Molecular FormulaC25H28F7N5O4
Molecular Weight595.52 g/mol
Exact Mass595.20
IUPAC Name1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27F4N5O2.C2HF3O2/c1-13(2)28-21-22(30-17-7-10-32(12-18(17)29-21)23(33)20(26)27)31-8-5-15(6-9-31)34-19-4-3-14(24)11-16(19)25;3-2(4,5)1(6)7/h3-4,11,13,15,20H,5-10,12H2,1-2H3,(H,28,29);(H,6,7)
InChIKeyZKMPQNXNPWOUNH-UHFFFAOYSA-N
XLogP4.41
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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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Launch Full Analysis

Related Compounds

Cvn-424
CID 137359492
1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-[(propan-2-yl)amino]-5H,6H,7H,8H-pyrido[3,4-b]pyrazin-6-yl}ethan-1-one
CID 91810771
1-(3-(2,2-difluoroethylamino)-2-(4-(2,4-difluorophenoxy)piperidin-1-yl)-5-methyl-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl)ethanone
CID 118159119
2-(2,2-difluoroethylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N,N,5-trimethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxamide
CID 118159122
[3-[[6-acetyl-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate
CID 118159128
1-(2-(2,2-difluoroethylamino)-3-(4-(2,4-difluorophenoxy)piperidin-1-yl)-7-methyl-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl)ethanone
CID 118159131
2-(4-(2,4-difluorophenoxy)piperidin-1-yl)-3-(isopropylamino)-6-(methyl-L-prolyl)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazine
CID 118159140
6-(2,2-difluoroethyl)-3-(4-(2,4-difluorophenoxy)piperidin-1-yl)-N-isopropyl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-amine
CID 118159142
1-(2-(4-(2,4-difluorophenoxy)piperidin-1-yl)-3-(isopropylamino)-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl)propan-1-one
CID 118159148
2-(4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl)-N-isopropyl-6-methyl-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-3-amine
CID 118159150
Cyclopropyl(2-(2,2-difluoroethylamino)-3-(4-(2,4-difluorophenoxy)piperidin-1-yl)-7-methyl-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl)methanone
CID 118159159
1-(3-(cyclobutylamino)-2-(4-(2,4-difluorophenoxy)piperidin-1-yl)-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl)ethan-1-one
CID 118159161

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-2,2-difluoroethanone;2,2,2-trifluoroacetic acid (CID 155537653) is 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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]-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]-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)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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 ZKMPQNXNPWOUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O2.C2HF3O2/c1-13(2)28-21-22(30-17-7-10-32(12-18(17)29-21)23(33)20(26)27)31-8-5-15(6-9-31)34-19-4-3-14(24)11-16(19)25;3-2(4,5)1(6)7/h3-4,11,13,15,20H,5-10,12H2,1-2H3,(H,28,29);(H,6,7).
What are the key properties of 1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-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]-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 595.52 g/mol, XLogP of 4.41, 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]-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 155537653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).