3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile

C24H28FN3O — CID 142423640

IUPAC3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile
SMILESC=Cc1nc(C2CC(C)(F)C2)n([C@@H]2CCO[C@H](C)C2)c1-c1cc(C#N)ccc1C
InChIInChI=1S/C24H28FN3O/c1-5-21-22(20-11-17(14-26)7-6-15(20)2)28(19-8-9-29-16(3)10-19)23(27-21)18-12-24(4,25)13-18/h5-7,11,16,18-19H,1,8-10,12-13H2,2-4H3/t16-,18?,19-,24?/m1/s1
InChIKeyUAOXOEXVFMYUJH-NMRKNHCDSA-N
MW393.51 g/mol
LogP5.72
Rot. Bonds4

About 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile

3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile (PubChem CID 142423640) has the molecular formula C24H28FN3O and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile
PubChem CID142423640
Molecular FormulaC24H28FN3O
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile
SMILESC=Cc1nc(C2CC(C)(F)C2)n([C@@H]2CCO[C@H](C)C2)c1-c1cc(C#N)ccc1C
InChIInChI=1S/C24H28FN3O/c1-5-21-22(20-11-17(14-26)7-6-15(20)2)28(19-8-9-29-16(3)10-19)23(27-21)18-12-24(4,25)13-18/h5-7,11,16,18-19H,1,8-10,12-13H2,2-4H3/t16-,18?,19-,24?/m1/s1
InChIKeyUAOXOEXVFMYUJH-NMRKNHCDSA-N
XLogP5.72
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-ethenyl-2-(3-fluorocyclopentyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile
CID 142423655
2-(3-fluoro-3-methylcyclobutyl)-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 162679702
1-[(2R)-2-methyloxan-4-yl]-2-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 170389076
2-hydrazinyl-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 176652177
1-[(2R)-2-methyloxan-4-yl]-2-(pyridin-2-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile
CID 166795352
1-[(2R,4R)-2-methyloxan-4-yl]-2-(thiadiazol-4-ylmethyl)imidazo[4,5-c]quinoline-8-carbonitrile
CID 126691119
1-[(2R,4R)-2-methyloxan-4-yl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)imidazo[4,5-c]quinoline-8-carbonitrile
CID 170583011
2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 126691397
2-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinoline-8-carbonitrile
CID 126691396
2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-(4-methyl-3-pyridinyl)acetamide
CID 176873118
2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-(1-pyrimidin-2-ylcyclopropyl)acetamide
CID 176873246
2-[8-cyano-1-(2-methyloxan-4-yl)imidazo[4,5-c]quinolin-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 170583039

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile (CID 142423640) is 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile is C=Cc1nc(C2CC(C)(F)C2)n([C@@H]2CCO[C@H](C)C2)c1-c1cc(C#N)ccc1C.
What is the InChIKey of 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile?
The InChIKey is UAOXOEXVFMYUJH-NMRKNHCDSA-N. The full InChI is InChI=1S/C24H28FN3O/c1-5-21-22(20-11-17(14-26)7-6-15(20)2)28(19-8-9-29-16(3)10-19)23(27-21)18-12-24(4,25)13-18/h5-7,11,16,18-19H,1,8-10,12-13H2,2-4H3/t16-,18?,19-,24?/m1/s1.
What are the key properties of 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile?
3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile has a molecular weight of 393.51 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethenyl-2-(3-fluoro-3-methylcyclobutyl)-3-[(2R,4R)-2-methyloxan-4-yl]imidazol-4-yl]-4-methylbenzonitrile is sourced from PubChem (CID 142423640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).