2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide

C22H21F3N2O3 — CID 170763243

IUPAC2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
SMILESCc1cc(OCC(=O)N(C)C)cc(=O)n1Cc1ccc(C#CC2CC2(F)F)c(F)c1
InChIInChI=1S/C22H21F3N2O3/c1-14-8-18(30-13-21(29)26(2)3)10-20(28)27(14)12-15-4-5-16(19(23)9-15)6-7-17-11-22(17,24)25/h4-5,8-10,17H,11-13H2,1-3H3
InChIKeyUELYOOBDOCWFCI-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.82
Rot. Bonds5

About 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide

2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide (PubChem CID 170763243) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
PubChem CID170763243
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
SMILESCc1cc(OCC(=O)N(C)C)cc(=O)n1Cc1ccc(C#CC2CC2(F)F)c(F)c1
InChIInChI=1S/C22H21F3N2O3/c1-14-8-18(30-13-21(29)26(2)3)10-20(28)27(14)12-15-4-5-16(19(23)9-15)6-7-17-11-22(17,24)25/h4-5,8-10,17H,11-13H2,1-3H3
InChIKeyUELYOOBDOCWFCI-UHFFFAOYSA-N
XLogP2.82
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
CID 170763318
2-(3-fluoro-4-methylphenoxy)-N,N-dimethylacetamide
CID 107171377
1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
CID 175990353
1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
CID 174307353
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one
CID 164856524
4-[(2,4-difluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 22050000
1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one
CID 170763453
2-[4-(aminomethyl)-2-fluorophenoxy]-N,N-dimethylacetamide
CID 107665283
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
CID 164856062
5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 107880943
2-[4-[2-(1-adamantyl)-2-oxoethoxy]phenyl]-N,N-dimethylacetamide
CID 59322105

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide (CID 170763243) is 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide is Cc1cc(OCC(=O)N(C)C)cc(=O)n1Cc1ccc(C#CC2CC2(F)F)c(F)c1.
What is the InChIKey of 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide?
The InChIKey is UELYOOBDOCWFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-14-8-18(30-13-21(29)26(2)3)10-20(28)27(14)12-15-4-5-16(19(23)9-15)6-7-17-11-22(17,24)25/h4-5,8-10,17H,11-13H2,1-3H3.
What are the key properties of 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide?
2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide has a molecular weight of 418.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-[2-(2,2-difluorocyclopropyl)ethynyl]-3-fluorophenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 170763243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).