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

C27H28FN5O3S — CID 90326697

IUPAC1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(C(C)(C)C)[nH]c3-c3ccncc3)ccc2F)cc1
InChIInChI=1S/C27H28FN5O3S/c1-5-37(35,36)20-9-7-19(8-10-20)30-26(34)31-22-16-18(6-11-21(22)28)24-23(17-12-14-29-15-13-17)32-25(33-24)27(2,3)4/h6-16H,5H2,1-4H3,(H,32,33)(H2,30,31,34)
InChIKeyCNSYRGSEZQHHMC-UHFFFAOYSA-N
MW521.62 g/mol
LogP6.01
Rot. Bonds6

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

1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (PubChem CID 90326697) has the molecular formula C27H28FN5O3S and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
PubChem CID90326697
Molecular FormulaC27H28FN5O3S
Molecular Weight521.62 g/mol
Exact Mass521.19
IUPAC Name1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(C(C)(C)C)[nH]c3-c3ccncc3)ccc2F)cc1
InChIInChI=1S/C27H28FN5O3S/c1-5-37(35,36)20-9-7-19(8-10-20)30-26(34)31-22-16-18(6-11-21(22)28)24-23(17-12-14-29-15-13-17)32-25(33-24)27(2,3)4/h6-16H,5H2,1-4H3,(H,32,33)(H2,30,31,34)
InChIKeyCNSYRGSEZQHHMC-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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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The IUPAC name of 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea (CID 90326697) is 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea.
What is the SMILES notation for 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The canonical SMILES for 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is CCS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(C(C)(C)C)[nH]c3-c3ccncc3)ccc2F)cc1.
What is the InChIKey of 1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
The InChIKey is CNSYRGSEZQHHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3S/c1-5-37(35,36)20-9-7-19(8-10-20)30-26(34)31-22-16-18(6-11-21(22)28)24-23(17-12-14-29-15-13-17)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-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea?
1-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-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-[5-(2-tert-butyl-5-pyridin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]-3-(4-ethylsulfonylphenyl)urea is sourced from PubChem (CID 90326697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).