5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

C20H23F3N4O5 — CID 70560525

IUPAC5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESCNC(CCC(N)=O)C(=O)O.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2.C6H12N2O3/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-4(6(10)11)2-3-5(7)9/h2-7H,1H3,(H,18,19)(H,20,21);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)
InChIKeyJYVBTWVGUYLQKZ-UHFFFAOYSA-N
MW456.42 g/mol
LogP2.78
Rot. Bonds8

About 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (PubChem CID 70560525) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
PubChem CID70560525
Molecular FormulaC20H23F3N4O5
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESCNC(CCC(N)=O)C(=O)O.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C14H11F3N2O2.C6H12N2O3/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-4(6(10)11)2-3-5(7)9/h2-7H,1H3,(H,18,19)(H,20,21);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)
InChIKeyJYVBTWVGUYLQKZ-UHFFFAOYSA-N
XLogP2.78
TPSA154.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (CID 70560525) is 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is CNC(CCC(N)=O)C(=O)O.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F.
What is the InChIKey of 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is JYVBTWVGUYLQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2.C6H12N2O3/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-4(6(10)11)2-3-5(7)9/h2-7H,1H3,(H,18,19)(H,20,21);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11).
What are the key properties of 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid has a molecular weight of 456.42 g/mol, XLogP of 2.78, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(methylamino)-5-oxopentanoic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 70560525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).