1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea

C27H27FN6O4S — CID 90326724

IUPAC1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)ccc2F)cc1
InChIInChI=1S/C27H27FN6O4S/c1-2-39(36,37)21-6-4-20(5-7-21)30-27(35)31-23-17-19(3-8-22(23)28)25-24(18-9-11-29-12-10-18)32-26(33-25)34-13-15-38-16-14-34/h3-12,17H,2,13-16H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyJKQYNKSPPPLRSR-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.55
Rot. Bonds7

About 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea

1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea (PubChem CID 90326724) has the molecular formula C27H27FN6O4S and a molecular weight of 550.62 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea
PubChem CID90326724
Molecular FormulaC27H27FN6O4S
Molecular Weight550.62 g/mol
Exact Mass550.18
IUPAC Name1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea
SMILESCCS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)ccc2F)cc1
InChIInChI=1S/C27H27FN6O4S/c1-2-39(36,37)21-6-4-20(5-7-21)30-27(35)31-23-17-19(3-8-22(23)28)25-24(18-9-11-29-12-10-18)32-26(33-25)34-13-15-38-16-14-34/h3-12,17H,2,13-16H2,1H3,(H,32,33)(H2,30,31,35)
InChIKeyJKQYNKSPPPLRSR-UHFFFAOYSA-N
XLogP4.55
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea (CID 90326724) is 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea is CCS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)ccc2F)cc1.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
The InChIKey is JKQYNKSPPPLRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4S/c1-2-39(36,37)21-6-4-20(5-7-21)30-27(35)31-23-17-19(3-8-22(23)28)25-24(18-9-11-29-12-10-18)32-26(33-25)34-13-15-38-16-14-34/h3-12,17H,2,13-16H2,1H3,(H,32,33)(H2,30,31,35).
What are the key properties of 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea has a molecular weight of 550.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylphenyl)-3-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea is sourced from PubChem (CID 90326724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).