[methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate

C24H23F3N4O5 — CID 141233997

IUPAC[methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCC[C@@H](Nc1nccn(-c2cc(C(=O)N(OC)OC(=O)C(F)(F)F)ccc2C)c1=O)c1ccccc1
InChIInChI=1S/C24H23F3N4O5/c1-4-18(16-8-6-5-7-9-16)29-20-22(33)30(13-12-28-20)19-14-17(11-10-15(19)2)21(32)31(35-3)36-23(34)24(25,26)27/h5-14,18H,4H2,1-3H3,(H,28,29)/t18-/m1/s1
InChIKeyNBAQHEGGBMXBDX-GOSISDBHSA-N
MW504.47 g/mol
LogP4.13
Rot. Bonds7

About [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate

[methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 141233997) has the molecular formula C24H23F3N4O5 and a molecular weight of 504.47 g/mol. Its IUPAC name is [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate
PubChem CID141233997
Molecular FormulaC24H23F3N4O5
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name[methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate
SMILESCC[C@@H](Nc1nccn(-c2cc(C(=O)N(OC)OC(=O)C(F)(F)F)ccc2C)c1=O)c1ccccc1
InChIInChI=1S/C24H23F3N4O5/c1-4-18(16-8-6-5-7-9-16)29-20-22(33)30(13-12-28-20)19-14-17(11-10-15(19)2)21(32)31(35-3)36-23(34)24(25,26)27/h5-14,18H,4H2,1-3H3,(H,28,29)/t18-/m1/s1
InChIKeyNBAQHEGGBMXBDX-GOSISDBHSA-N
XLogP4.13
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate (CID 141233997) is [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate is CC[C@@H](Nc1nccn(-c2cc(C(=O)N(OC)OC(=O)C(F)(F)F)ccc2C)c1=O)c1ccccc1.
What is the InChIKey of [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is NBAQHEGGBMXBDX-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23F3N4O5/c1-4-18(16-8-6-5-7-9-16)29-20-22(33)30(13-12-28-20)19-14-17(11-10-15(19)2)21(32)31(35-3)36-23(34)24(25,26)27/h5-14,18H,4H2,1-3H3,(H,28,29)/t18-/m1/s1.
What are the key properties of [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate?
[methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 504.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy-[4-methyl-3-[2-oxo-3-[[(1R)-1-phenylpropyl]amino]pyrazin-1-yl]benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141233997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).