1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea

C27H28FN5O3S — CID 90326698

IUPAC1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3[nH]c(C(C)(C)C)nc3-c3ccncc3)c2F)cc1
InChIInChI=1S/C27H28FN5O3S/c1-5-37(35,36)19-11-9-18(10-12-19)30-26(34)31-21-8-6-7-20(22(21)28)24-23(17-13-15-29-16-14-17)32-25(33-24)27(2,3)4/h6-16H,5H2,1-4H3,(H,32,33)(H2,30,31,34)
InChIKeyFDZOUQAIGYESHT-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.01
Rot. Bonds6

About 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea

1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (PubChem CID 90326698) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
PubChem CID90326698
Molecular FormulaC27H28FN5O3S
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Name1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3[nH]c(C(C)(C)C)nc3-c3ccncc3)c2F)cc1
InChIInChI=1S/C27H28FN5O3S/c1-5-37(35,36)19-11-9-18(10-12-19)30-26(34)31-21-8-6-7-20(22(21)28)24-23(17-13-15-29-16-14-17)32-25(33-24)27(2,3)4/h6-16H,5H2,1-4H3,(H,32,33)(H2,30,31,34)
InChIKeyFDZOUQAIGYESHT-UHFFFAOYSA-N
XLogP6.01
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 176155
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6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
6-ethylsulfonyl-2-(4-phenyl-2-pyridinyl)-1H-benzimidazole
CID 70684603
2-[[4-(2-anilino-4-pyridinyl)-5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 137637913
N-[4-(cyclopropylsulfamoyl)phenyl]-2-[5-(5,6-dimethyl-1H-benzimidazol-2-yl)pyridin-2-yl]sulfanylacetamide
CID 3227762
SB 203580, Sulfone
CID 6610350
4-[4-(4-Fluorophenyl)-2-[4-(methylthio)phenyl]-1H-imidazol-5-yl]pyridine
CID 9841863
4-[4-(4-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-1H-imidazol-5-yl]pyridine
CID 9889395
4-[4-(4-Fluorophenyl)-2-[[[4-(methylthio)phenyl]methyl]thio]-1H-imidazol-5-yl]pyridine
CID 9953217
4-[5-(4-Fluorophenyl)-3-(4-methylsulfinylphenyl)imidazol-4-yl]pyridine
CID 10091003

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The IUPAC name of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (CID 90326698) is 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is CCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3[nH]c(C(C)(C)C)nc3-c3ccncc3)c2F)cc1.
What is the InChIKey of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The InChIKey is FDZOUQAIGYESHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-5-37(35,36)19-11-9-18(10-12-19)30-26(34)31-21-8-6-7-20(22(21)28)24-23(17-13-15-29-16-14-17)32-25(33-24)27(2,3)4/h6-16H,5H2,1-4H3,(H,32,33)(H2,30,31,34).
What are the key properties of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea has a molecular weight of 521.62 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is sourced from PubChem (CID 90326698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).