2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile

C22H17F3N4O3 — CID 90247137

IUPAC2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
SMILESCC(F)(F)c1cc(Oc2ccc(COc3cc4n(c(=O)n3)CCN4)cc2C#N)ccc1F
InChIInChI=1S/C22H17F3N4O3/c1-22(24,25)16-9-15(3-4-17(16)23)32-18-5-2-13(8-14(18)11-26)12-31-20-10-19-27-6-7-29(19)21(30)28-20/h2-5,8-10,27H,6-7,12H2,1H3
InChIKeyMIAVYQJYRSPTER-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.16
Rot. Bonds6

About 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile

2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile (PubChem CID 90247137) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
PubChem CID90247137
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
SMILESCC(F)(F)c1cc(Oc2ccc(COc3cc4n(c(=O)n3)CCN4)cc2C#N)ccc1F
InChIInChI=1S/C22H17F3N4O3/c1-22(24,25)16-9-15(3-4-17(16)23)32-18-5-2-13(8-14(18)11-26)12-31-20-10-19-27-6-7-29(19)21(30)28-20/h2-5,8-10,27H,6-7,12H2,1H3
InChIKeyMIAVYQJYRSPTER-UHFFFAOYSA-N
XLogP4.16
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[3-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 71243771
2-[3-(fluoromethyl)phenoxy]-5-[(6-oxo-1,2,3,4-tetrahydropyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
CID 90247655
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
CID 121448361
2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71495314
5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 71241130
tert-butyl 7-[[3-cyano-4-(3,4-difluorophenoxy)phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 90233851
11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one
CID 118685957
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 167344136
tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 71241034
3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile
CID 71243770
2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
CID 130227752

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile (CID 90247137) is 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile is CC(F)(F)c1cc(Oc2ccc(COc3cc4n(c(=O)n3)CCN4)cc2C#N)ccc1F.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile?
The InChIKey is MIAVYQJYRSPTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-22(24,25)16-9-15(3-4-17(16)23)32-18-5-2-13(8-14(18)11-26)12-31-20-10-19-27-6-7-29(19)21(30)28-20/h2-5,8-10,27H,6-7,12H2,1H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile?
2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile has a molecular weight of 442.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 90247137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).