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

C21H23FN8OS — CID 71136668

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylsulfanyl]imidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(SCc2ncn(C)n2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN8OS/c1-14-15(11-28(3)25-14)10-27(2)20(31)18-9-23-21(32-12-19-24-13-29(4)26-19)30(18)17-7-5-16(22)6-8-17/h5-9,11,13H,10,12H2,1-4H3
InChIKeyFBCXMKAYWFBHKK-UHFFFAOYSA-N
MW454.54 g/mol
LogP2.75
Rot. Bonds7

About 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

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 (PubChem CID 71136668) has the molecular formula C21H23FN8OS and a molecular weight of 454.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylsulfanyl]imidazole-4-carboxamide
PubChem CID71136668
Molecular FormulaC21H23FN8OS
Molecular Weight454.54 g/mol
Exact Mass454.17
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylsulfanyl]imidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(SCc2ncn(C)n2)n1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN8OS/c1-14-15(11-28(3)25-14)10-27(2)20(31)18-9-23-21(32-12-19-24-13-29(4)26-19)30(18)17-7-5-16(22)6-8-17/h5-9,11,13H,10,12H2,1-4H3
InChIKeyFBCXMKAYWFBHKK-UHFFFAOYSA-N
XLogP2.75
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C)cc1CN(C)C(=O)c1cnc(SCc2ncn(C)n2)n1-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is FBCXMKAYWFBHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8OS/c1-14-15(11-28(3)25-14)10-27(2)20(31)18-9-23-21(32-12-19-24-13-29(4)26-19)30(18)17-7-5-16(22)6-8-17/h5-9,11,13H,10,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 454.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71136668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).