2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide

C24H22Cl2FN5OS — CID 71117797

IUPAC2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(CSc2c(Cl)cccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C24H22Cl2FN5OS/c1-15-16(13-31(3)29-15)12-30(2)24(33)21-11-28-22(32(21)18-9-7-17(27)8-10-18)14-34-23-19(25)5-4-6-20(23)26/h4-11,13H,12,14H2,1-3H3
InChIKeyQEQHQFXKHRORIK-UHFFFAOYSA-N
MW518.45 g/mol
LogP5.92
Rot. Bonds7

About 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide

2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide (PubChem CID 71117797) has the molecular formula C24H22Cl2FN5OS and a molecular weight of 518.45 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide
PubChem CID71117797
Molecular FormulaC24H22Cl2FN5OS
Molecular Weight518.45 g/mol
Exact Mass517.09
IUPAC Name2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(CSc2c(Cl)cccc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C24H22Cl2FN5OS/c1-15-16(13-31(3)29-15)12-30(2)24(33)21-11-28-22(32(21)18-9-7-17(27)8-10-18)14-34-23-19(25)5-4-6-20(23)26/h4-11,13H,12,14H2,1-3H3
InChIKeyQEQHQFXKHRORIK-UHFFFAOYSA-N
XLogP5.92
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylsulfanyl]imidazole-4-carboxamide
CID 71136668
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)-N-methyl-2-methylsulfanylimidazole-4-carboxamide
CID 16546636
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-2-propylpyrazole-3-carboxamide
CID 35533409
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide
CID 71117760
2-[(4-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478737
2-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide
CID 71118566
3-(4-fluorophenyl)-N-methyl-2-methylsulfanyl-N-(pyridin-2-ylmethyl)imidazole-4-carboxamide
CID 55957769
2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide
CID 71119462
4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-(4-fluorophenyl)-1H-imidazole-2-thione
CID 71117672
(3R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-N-methyl-3-phenylpropanamide
CID 25367831
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1H-imidazole-5-carboxamide
CID 71117911
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(3-methyl-4-pyridinyl)benzamide
CID 119065620

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide (CID 71117797) is 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cnc(CSc2c(Cl)cccc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide?
The InChIKey is QEQHQFXKHRORIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN5OS/c1-15-16(13-31(3)29-15)12-30(2)24(33)21-11-28-22(32(21)18-9-7-17(27)8-10-18)14-34-23-19(25)5-4-6-20(23)26/h4-11,13H,12,14H2,1-3H3.
What are the key properties of 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide?
2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide has a molecular weight of 518.45 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)sulfanylmethyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide is sourced from PubChem (CID 71117797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).