2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid

C24H21F2N3O4 — CID 150319068

IUPAC2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid
SMILESCc1cc(C(C)N2Cc3ccc(-c4cc(C(=O)O)ccn4)cc3C2=O)ncc1OCC(F)F
InChIInChI=1S/C24H21F2N3O4/c1-13-7-19(28-10-21(13)33-12-22(25)26)14(2)29-11-17-4-3-15(8-18(17)23(29)30)20-9-16(24(31)32)5-6-27-20/h3-10,14,22H,11-12H2,1-2H3,(H,31,32)
InChIKeyGNFQQYJRIHRTIS-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.51
Rot. Bonds7

About 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid

2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid (PubChem CID 150319068) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid
PubChem CID150319068
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid
SMILESCc1cc(C(C)N2Cc3ccc(-c4cc(C(=O)O)ccn4)cc3C2=O)ncc1OCC(F)F
InChIInChI=1S/C24H21F2N3O4/c1-13-7-19(28-10-21(13)33-12-22(25)26)14(2)29-11-17-4-3-15(8-18(17)23(29)30)20-9-16(24(31)32)5-6-27-20/h3-10,14,22H,11-12H2,1-2H3,(H,31,32)
InChIKeyGNFQQYJRIHRTIS-UHFFFAOYSA-N
XLogP4.51
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-hydroxy-2-methylpentanoyl)-2-[1-[4-methyl-5-(3,3,3-trifluoropropoxy)-2-pyridinyl]ethyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 130390209
[2-[1-[3-chloro-4-(2,2-difluoroethoxy)phenyl]ethyl]-3-oxo-1H-isoindol-5-yl] pyridine-4-carboxylate
CID 150180162
N-[2-[1-[4-methyl-5-(2,2,3-trifluoropentoxy)-2-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-oxazole-5-carboxamide
CID 162567391
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
2-(3-fluoro-4-methoxyphenyl)pyridine-4-carboxylic acid
CID 53223378
N-[2-[1-[6-(2,2-difluoroethoxy)-5-methyl-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-2-hydroxypropanamide
CID 140670282
2-[1-[5-methyl-6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridine-4-carboxylic acid
CID 130384949
(2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid
CID 175250447
2-(1-carboxy-2-methylpropyl)-3-oxo-1H-isoindole-5-carboxylic acid
CID 3641443
[2-[1-[4-[2-(2,2-difluoroethoxy)ethyl]-3-methylphenyl]ethyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]carbamic acid
CID 152570248
2-(4-methoxy-2,5-dimethylphenyl)pyridine-4-carboxylic acid
CID 82299850
3-methyl-2-[5-(5-nitro-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67308126

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid (CID 150319068) is 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid is Cc1cc(C(C)N2Cc3ccc(-c4cc(C(=O)O)ccn4)cc3C2=O)ncc1OCC(F)F.
What is the InChIKey of 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
The InChIKey is GNFQQYJRIHRTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c1-13-7-19(28-10-21(13)33-12-22(25)26)14(2)29-11-17-4-3-15(8-18(17)23(29)30)20-9-16(24(31)32)5-6-27-20/h3-10,14,22H,11-12H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid?
2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid has a molecular weight of 453.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[5-(2,2-difluoroethoxy)-4-methyl-2-pyridinyl]ethyl]-3-oxo-1H-isoindol-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 150319068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).