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

C26H25FN6O4S — CID 90326723

IUPAC1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)ccc2F)cc1
InChIInChI=1S/C26H25FN6O4S/c1-38(35,36)20-5-3-19(4-6-20)29-26(34)30-22-16-18(2-7-21(22)27)24-23(17-8-10-28-11-9-17)31-25(32-24)33-12-14-37-15-13-33/h2-11,16H,12-15H2,1H3,(H,31,32)(H2,29,30,34)
InChIKeyKAJHWUNJDOHLOM-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.16
Rot. Bonds6

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

1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 90326723) has the molecular formula C26H25FN6O4S and a molecular weight of 536.59 g/mol. Its IUPAC name is 1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID90326723
Molecular FormulaC26H25FN6O4S
Molecular Weight536.59 g/mol
Exact Mass536.16
IUPAC Name1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)ccc2F)cc1
InChIInChI=1S/C26H25FN6O4S/c1-38(35,36)20-5-3-19(4-6-20)29-26(34)30-22-16-18(2-7-21(22)27)24-23(17-8-10-28-11-9-17)31-25(32-24)33-12-14-37-15-13-33/h2-11,16H,12-15H2,1H3,(H,31,32)(H2,29,30,34)
InChIKeyKAJHWUNJDOHLOM-UHFFFAOYSA-N
XLogP4.16
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea (CID 90326723) is 1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea is CS(=O)(=O)c1ccc(NC(=O)Nc2cc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)ccc2F)cc1.
What is the InChIKey of 1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is KAJHWUNJDOHLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O4S/c1-38(35,36)20-5-3-19(4-6-20)29-26(34)30-22-16-18(2-7-21(22)27)24-23(17-8-10-28-11-9-17)31-25(32-24)33-12-14-37-15-13-33/h2-11,16H,12-15H2,1H3,(H,31,32)(H2,29,30,34).
What are the key properties of 1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea?
1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 536.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 90326723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).