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

C26H26FN5O3S — CID 90326699

IUPAC1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)c1nc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2F)[nH]1
InChIInChI=1S/C26H26FN5O3S/c1-26(2,3)24-31-22(16-12-14-28-15-13-16)23(32-24)19-6-5-7-20(21(19)27)30-25(33)29-17-8-10-18(11-9-17)36(4,34)35/h5-15H,1-4H3,(H,31,32)(H2,29,30,33)
InChIKeyDIHJVTYFXKXBKI-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.62
Rot. Bonds5

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

1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 90326699) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID90326699
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)c1nc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2F)[nH]1
InChIInChI=1S/C26H26FN5O3S/c1-26(2,3)24-31-22(16-12-14-28-15-13-16)23(32-24)19-6-5-7-20(21(19)27)30-25(33)29-17-8-10-18(11-9-17)36(4,34)35/h5-15H,1-4H3,(H,31,32)(H2,29,30,33)
InChIKeyDIHJVTYFXKXBKI-UHFFFAOYSA-N
XLogP5.62
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methylsulfonylphenyl)urea?
The IUPAC name of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea (CID 90326699) is 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea is CC(C)(C)c1nc(-c2ccncc2)c(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2F)[nH]1.
What is the InChIKey of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is DIHJVTYFXKXBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-26(2,3)24-31-22(16-12-14-28-15-13-16)23(32-24)19-6-5-7-20(21(19)27)30-25(33)29-17-8-10-18(11-9-17)36(4,34)35/h5-15H,1-4H3,(H,31,32)(H2,29,30,33).
What are the key properties of 1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea?
1-[3-(2-tert-butyl-4-pyridin-4-yl-1H-imidazol-5-yl)-2-fluorophenyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 507.59 g/mol, XLogP of 5.62, 5 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-methylsulfonylphenyl)urea is sourced from PubChem (CID 90326699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).