methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate

C13H14F3N3O4 — CID 126811750

IUPACmethyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)NC(=O)C(F)(F)F)cn1
InChIInChI=1S/C13H14F3N3O4/c1-12(2,19-11(22)13(14,15)16)10(21)18-7-4-5-8(17-6-7)9(20)23-3/h4-6H,1-3H3,(H,18,21)(H,19,22)
InChIKeySRMRQCLVRFCQTQ-UHFFFAOYSA-N
MW333.27 g/mol
LogP1.26
Rot. Bonds4

About methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate

methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate (PubChem CID 126811750) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate
PubChem CID126811750
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Namemethyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(C)(C)NC(=O)C(F)(F)F)cn1
InChIInChI=1S/C13H14F3N3O4/c1-12(2,19-11(22)13(14,15)16)10(21)18-7-4-5-8(17-6-7)9(20)23-3/h4-6H,1-3H3,(H,18,21)(H,19,22)
InChIKeySRMRQCLVRFCQTQ-UHFFFAOYSA-N
XLogP1.26
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate (CID 126811750) is methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)C(C)(C)NC(=O)C(F)(F)F)cn1.
What is the InChIKey of methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate?
The InChIKey is SRMRQCLVRFCQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c1-12(2,19-11(22)13(14,15)16)10(21)18-7-4-5-8(17-6-7)9(20)23-3/h4-6H,1-3H3,(H,18,21)(H,19,22).
What are the key properties of methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate?
methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate has a molecular weight of 333.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 126811750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).