N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

C23H22F6N6O2 — CID 127024284

IUPACN-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cc(F)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F3N6.C2HF3O2/c22-15-10-17(24)16(23)9-13(15)12-29-5-7-30(8-6-29)21-20(26-14-1-2-14)27-18-3-4-25-11-19(18)28-21;3-2(4,5)1(6)7/h3-4,9-11,14H,1-2,5-8,12H2,(H,26,27);(H,6,7)
InChIKeyXRXLYQFYCQUTHW-UHFFFAOYSA-N
MW528.46 g/mol
LogP3.97
Rot. Bonds5

About N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid

N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 127024284) has the molecular formula C23H22F6N6O2 and a molecular weight of 528.46 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID127024284
Molecular FormulaC23H22F6N6O2
Molecular Weight528.46 g/mol
Exact Mass528.17
IUPAC NameN-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1cc(F)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21F3N6.C2HF3O2/c22-15-10-17(24)16(23)9-13(15)12-29-5-7-30(8-6-29)21-20(26-14-1-2-14)27-18-3-4-25-11-19(18)28-21;3-2(4,5)1(6)7/h3-4,9-11,14H,1-2,5-8,12H2,(H,26,27);(H,6,7)
InChIKeyXRXLYQFYCQUTHW-UHFFFAOYSA-N
XLogP3.97
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid (CID 127024284) is N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid is Fc1cc(F)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XRXLYQFYCQUTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6.C2HF3O2/c22-15-10-17(24)16(23)9-13(15)12-29-5-7-30(8-6-29)21-20(26-14-1-2-14)27-18-3-4-25-11-19(18)28-21;3-2(4,5)1(6)7/h3-4,9-11,14H,1-2,5-8,12H2,(H,26,27);(H,6,7).
What are the key properties of N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid?
N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 528.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).