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

C24H28F3N3O6 — CID 71284890

IUPAC5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(N3CCOCC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O4.C2HF3O2/c1-2-15-13-19(22(27)28)21(26)23-20(15)16-3-5-17(6-4-16)25-8-7-18(14-25)24-9-11-29-12-10-24;3-2(4,5)1(6)7/h3-6,13,18H,2,7-12,14H2,1H3,(H,23,26)(H,27,28);(H,6,7)
InChIKeyYYVORBMLSVDQFD-UHFFFAOYSA-N
MW511.50 g/mol
LogP2.85
Rot. Bonds5

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

5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 71284890) has the molecular formula C24H28F3N3O6 and a molecular weight of 511.50 g/mol. Its IUPAC name is 5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID71284890
Molecular FormulaC24H28F3N3O6
Molecular Weight511.50 g/mol
Exact Mass511.19
IUPAC Name5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(N3CCOCC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N3O4.C2HF3O2/c1-2-15-13-19(22(27)28)21(26)23-20(15)16-3-5-17(6-4-16)25-8-7-18(14-25)24-9-11-29-12-10-24;3-2(4,5)1(6)7/h3-6,13,18H,2,7-12,14H2,1H3,(H,23,26)(H,27,28);(H,6,7)
InChIKeyYYVORBMLSVDQFD-UHFFFAOYSA-N
XLogP2.85
TPSA123.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 71284890) is 5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2CCC(N3CCOCC3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YYVORBMLSVDQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.C2HF3O2/c1-2-15-13-19(22(27)28)21(26)23-20(15)16-3-5-17(6-4-16)25-8-7-18(14-25)24-9-11-29-12-10-24;3-2(4,5)1(6)7/h3-6,13,18H,2,7-12,14H2,1H3,(H,23,26)(H,27,28);(H,6,7).
What are the key properties of 5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 511.50 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71284890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).