5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde

C21H28F3N5O3S — CID 167074161

IUPAC5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde
SMILESCCS(=O)(=O)c1c(-c2nc(/C=C(\N(C)C)C(F)(F)F)c(C=O)n2C)nc2n1CCC(C)(C)C2
InChIInChI=1S/C21H28F3N5O3S/c1-7-33(31,32)19-17(26-16-11-20(2,3)8-9-29(16)19)18-25-13(14(12-30)28(18)6)10-15(27(4)5)21(22,23)24/h10,12H,7-9,11H2,1-6H3/b15-10-
InChIKeyBWZCUDQLUCILOJ-GDNBJRDFSA-N
MW487.55 g/mol
LogP3.33
Rot. Bonds6

About 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde

5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde (PubChem CID 167074161) has the molecular formula C21H28F3N5O3S and a molecular weight of 487.55 g/mol. Its IUPAC name is 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde
PubChem CID167074161
Molecular FormulaC21H28F3N5O3S
Molecular Weight487.55 g/mol
Exact Mass487.19
IUPAC Name5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde
SMILESCCS(=O)(=O)c1c(-c2nc(/C=C(\N(C)C)C(F)(F)F)c(C=O)n2C)nc2n1CCC(C)(C)C2
InChIInChI=1S/C21H28F3N5O3S/c1-7-33(31,32)19-17(26-16-11-20(2,3)8-9-29(16)19)18-25-13(14(12-30)28(18)6)10-15(27(4)5)21(22,23)24/h10,12H,7-9,11H2,1-6H3/b15-10-
InChIKeyBWZCUDQLUCILOJ-GDNBJRDFSA-N
XLogP3.33
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde?
The IUPAC name of 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde (CID 167074161) is 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde.
What is the SMILES notation for 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde?
The canonical SMILES for 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde is CCS(=O)(=O)c1c(-c2nc(/C=C(\N(C)C)C(F)(F)F)c(C=O)n2C)nc2n1CCC(C)(C)C2.
What is the InChIKey of 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde?
The InChIKey is BWZCUDQLUCILOJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H28F3N5O3S/c1-7-33(31,32)19-17(26-16-11-20(2,3)8-9-29(16)19)18-25-13(14(12-30)28(18)6)10-15(27(4)5)21(22,23)24/h10,12H,7-9,11H2,1-6H3/b15-10-.
What are the key properties of 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde?
5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde has a molecular weight of 487.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(dimethylamino)-3,3,3-trifluoroprop-1-enyl]-2-(3-ethylsulfonyl-7,7-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyridin-2-yl)-3-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 167074161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).