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

C25H21F6N7O2 — CID 127024758

IUPACN-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
SMILESFc1cc(F)c(CN2CCN(c3nc4ccncc4nc3Nc3cccnc3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F3N7.C2HF3O2/c24-17-11-19(26)18(25)10-15(17)14-32-6-8-33(9-7-32)23-22(29-16-2-1-4-27-12-16)30-21-13-28-5-3-20(21)31-23;3-2(4,5)1(6)7/h1-5,10-13H,6-9,14H2,(H,29,30);(H,6,7)
InChIKeySYDKIDKHGWVTBL-UHFFFAOYSA-N
MW565.48 g/mol
LogP4.54
Rot. Bonds5

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

N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 127024758) has the molecular formula C25H21F6N7O2 and a molecular weight of 565.48 g/mol. Its IUPAC name is N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID127024758
Molecular FormulaC25H21F6N7O2
Molecular Weight565.48 g/mol
Exact Mass565.17
IUPAC NameN-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid
SMILESFc1cc(F)c(CN2CCN(c3nc4ccncc4nc3Nc3cccnc3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20F3N7.C2HF3O2/c24-17-11-19(26)18(25)10-15(17)14-32-6-8-33(9-7-32)23-22(29-16-2-1-4-27-12-16)30-21-13-28-5-3-20(21)31-23;3-2(4,5)1(6)7/h1-5,10-13H,6-9,14H2,(H,29,30);(H,6,7)
InChIKeySYDKIDKHGWVTBL-UHFFFAOYSA-N
XLogP4.54
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid (CID 127024758) is N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid is Fc1cc(F)c(CN2CCN(c3nc4ccncc4nc3Nc3cccnc3)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SYDKIDKHGWVTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7.C2HF3O2/c24-17-11-19(26)18(25)10-15(17)14-32-6-8-33(9-7-32)23-22(29-16-2-1-4-27-12-16)30-21-13-28-5-3-20(21)31-23;3-2(4,5)1(6)7/h1-5,10-13H,6-9,14H2,(H,29,30);(H,6,7).
What are the key properties of N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid?
N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 565.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).