4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile

C22H16F2N4O — CID 10271677

IUPAC4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile
SMILESCC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cc(F)ccc4C#N)c3)cnc2n1
InChIInChI=1S/C22H16F2N4O/c1-22(2,29)20-7-8-28-19(12-26-21(28)27-20)13-4-6-18(24)17(9-13)16-10-15(23)5-3-14(16)11-25/h3-10,12,29H,1-2H3
InChIKeyRHZDDUDZOOFVJX-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.44
Rot. Bonds3

About 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile

4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile (PubChem CID 10271677) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile
PubChem CID10271677
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile
SMILESCC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cc(F)ccc4C#N)c3)cnc2n1
InChIInChI=1S/C22H16F2N4O/c1-22(2,29)20-7-8-28-19(12-26-21(28)27-20)13-4-6-18(24)17(9-13)16-10-15(23)5-3-14(16)11-25/h3-10,12,29H,1-2H3
InChIKeyRHZDDUDZOOFVJX-UHFFFAOYSA-N
XLogP4.44
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-fluoro-3-(1-oxidopyridin-1-ium-3-yl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]propan-2-ol
CID 10270127
4-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile
CID 10271229
3,5-difluoro-2-[2-fluoro-5-[3-(2-hydroxypropan-2-yl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl]benzonitrile
CID 11524362
4-fluoro-2-[6-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]-2-pyridinyl]benzonitrile
CID 10134544
2-[2-fluoro-5-[7-(furan-3-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile
CID 10199763
7-(1,1-difluoroethyl)-3-(4-fluoro-3-pyridin-4-ylphenyl)imidazo[1,2-a]pyrimidine
CID 10269530
3-[4-fluoro-3-(2-methylsulfonylphenyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 10160106
3-[4-fluoro-3-(3-fluoro-2-pyridinyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 10199517
2-[3-[7-(difluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]-4-fluorophenyl]benzonitrile
CID 10292218
3-(4-fluoro-3-pyridazin-3-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 10133066
5-[2-fluoro-5-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]-1H-pyridin-2-one
CID 10177390
2-[2,6-difluoro-3-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile
CID 10294391

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile (CID 10271677) is 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile is CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4cc(F)ccc4C#N)c3)cnc2n1.
What is the InChIKey of 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile?
The InChIKey is RHZDDUDZOOFVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O/c1-22(2,29)20-7-8-28-19(12-26-21(28)27-20)13-4-6-18(24)17(9-13)16-10-15(23)5-3-14(16)11-25/h3-10,12,29H,1-2H3.
What are the key properties of 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile?
4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile has a molecular weight of 390.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-fluoro-5-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyrimidin-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 10271677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).