N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid

C22H21F7N6O2 — CID 127024191

IUPACN-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CN2CCN(c3nc4ccncc4nc3NCC(F)F)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F4N6.C2HF3O2/c21-14-2-1-13(15(22)9-14)12-29-5-7-30(8-6-29)20-19(26-11-18(23)24)27-17-10-25-4-3-16(17)28-20;3-2(4,5)1(6)7/h1-4,9-10,18H,5-8,11-12H2,(H,26,27);(H,6,7)
InChIKeyXUYKGXUHUPGVHT-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.94
Rot. Bonds6

About N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid

N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 127024191) has the molecular formula C22H21F7N6O2 and a molecular weight of 534.44 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID127024191
Molecular FormulaC22H21F7N6O2
Molecular Weight534.44 g/mol
Exact Mass534.16
IUPAC NameN-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CN2CCN(c3nc4ccncc4nc3NCC(F)F)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20F4N6.C2HF3O2/c21-14-2-1-13(15(22)9-14)12-29-5-7-30(8-6-29)20-19(26-11-18(23)24)27-17-10-25-4-3-16(17)28-20;3-2(4,5)1(6)7/h1-4,9-10,18H,5-8,11-12H2,(H,26,27);(H,6,7)
InChIKeyXUYKGXUHUPGVHT-UHFFFAOYSA-N
XLogP3.94
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 127024728
N-cyclopropyl-2-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
CID 127024455
N-cyclopropyl-3-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 127024283
3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 172680077
N-cyclopropyl-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118308589
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-(ethylamino)pyrido[3,4-b]pyrazin-7-yl]-2-methylpropan-2-ol
CID 177190927
[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]-(2-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 162339941
[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)-1,6-naphthyridin-3-yl]methanone
CID 24735217
3-cyano-5-(cyclopropylamino)-6-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 118309407
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[(3-hydroxycyclobutyl)amino]pyrido[3,4-b]pyrazin-7-yl]-2-methylpropane-1,2-diol
CID 177190956
(4-chloro-2-methylphenyl)-[4-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 172803768
[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]-(2,6-difluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127024837

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid (CID 127024191) is N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid is Fc1ccc(CN2CCN(c3nc4ccncc4nc3NCC(F)F)CC2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XUYKGXUHUPGVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N6.C2HF3O2/c21-14-2-1-13(15(22)9-14)12-29-5-7-30(8-6-29)20-19(26-11-18(23)24)27-17-10-25-4-3-16(17)28-20;3-2(4,5)1(6)7/h1-4,9-10,18H,5-8,11-12H2,(H,26,27);(H,6,7).
What are the key properties of N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?
N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 534.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).