6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C21H22F3N3O5 — CID 71281939

IUPAC6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CC3CC2CN3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.C2HF3O2/c1-2-11-7-16(19(24)25)18(23)21-17(11)12-3-5-14(6-4-12)22-10-13-8-15(22)9-20-13;3-2(4,5)1(6)7/h3-7,13,15,20H,2,8-10H2,1H3,(H,21,23)(H,24,25);(H,6,7)
InChIKeyMLDHMGFCNCRVRS-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.49
Rot. Bonds4

About 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 71281939) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID71281939
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CC3CC2CN3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O3.C2HF3O2/c1-2-11-7-16(19(24)25)18(23)21-17(11)12-3-5-14(6-4-12)22-10-13-8-15(22)9-20-13;3-2(4,5)1(6)7/h3-7,13,15,20H,2,8-10H2,1H3,(H,21,23)(H,24,25);(H,6,7)
InChIKeyMLDHMGFCNCRVRS-UHFFFAOYSA-N
XLogP2.49
TPSA122.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 71281939) is 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CC3CC2CN3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MLDHMGFCNCRVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.C2HF3O2/c1-2-11-7-16(19(24)25)18(23)21-17(11)12-3-5-14(6-4-12)22-10-13-8-15(22)9-20-13;3-2(4,5)1(6)7/h3-7,13,15,20H,2,8-10H2,1H3,(H,21,23)(H,24,25);(H,6,7).
What are the key properties of 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 453.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71281939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).