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

C22H28FN5OS — CID 71117576

IUPAC2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(SCC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H28FN5OS/c1-15-16(13-27(6)25-15)12-26(5)20(29)19-11-24-21(30-14-22(2,3)4)28(19)18-9-7-17(23)8-10-18/h7-11,13H,12,14H2,1-6H3
InChIKeyWTDCKYXMWUFHHY-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.46
Rot. Bonds6

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

2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide (PubChem CID 71117576) has the molecular formula C22H28FN5OS and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide
PubChem CID71117576
Molecular FormulaC22H28FN5OS
Molecular Weight429.57 g/mol
Exact Mass429.20
IUPAC Name2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(SCC(C)(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H28FN5OS/c1-15-16(13-27(6)25-15)12-26(5)20(29)19-11-24-21(30-14-22(2,3)4)28(19)18-9-7-17(23)8-10-18/h7-11,13H,12,14H2,1-6H3
InChIKeyWTDCKYXMWUFHHY-UHFFFAOYSA-N
XLogP4.46
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide?
The IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide (CID 71117576) is 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide?
The canonical SMILES for 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cnc(SCC(C)(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide?
The InChIKey is WTDCKYXMWUFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5OS/c1-15-16(13-27(6)25-15)12-26(5)20(29)19-11-24-21(30-14-22(2,3)4)28(19)18-9-7-17(23)8-10-18/h7-11,13H,12,14H2,1-6H3.
What are the key properties of 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide?
2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methylimidazole-4-carboxamide is sourced from PubChem (CID 71117576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).