1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea

C23H30FIN4O3S — CID 137380156

IUPAC1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)C1CCN(C(C)C)C(I)C1
InChIInChI=1S/C23H30FIN4O3S/c1-14(2)19-10-17(24)11-20(16-6-5-8-26-13-16)22(19)27-23(30)28-33(31,32)18-7-9-29(15(3)4)21(25)12-18/h5-6,8,10-11,13-15,18,21H,7,9,12H2,1-4H3,(H2,27,28,30)
InChIKeyVMZYPAHKKNXGOI-UHFFFAOYSA-N
MW588.49 g/mol
LogP5.10
Rot. Bonds6

About 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea

1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea (PubChem CID 137380156) has the molecular formula C23H30FIN4O3S and a molecular weight of 588.49 g/mol. Its IUPAC name is 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea.

Molecular Properties

Compound Name1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea
PubChem CID137380156
Molecular FormulaC23H30FIN4O3S
Molecular Weight588.49 g/mol
Exact Mass588.11
IUPAC Name1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)C1CCN(C(C)C)C(I)C1
InChIInChI=1S/C23H30FIN4O3S/c1-14(2)19-10-17(24)11-20(16-6-5-8-26-13-16)22(19)27-23(30)28-33(31,32)18-7-9-29(15(3)4)21(25)12-18/h5-6,8,10-11,13-15,18,21H,7,9,12H2,1-4H3,(H2,27,28,30)
InChIKeyVMZYPAHKKNXGOI-UHFFFAOYSA-N
XLogP5.10
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]-3-sulfanylurea
CID 156695389
1-(1-ethylazetidin-3-yl)sulfonyl-3-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]urea
CID 155613830
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(1-methylpyrrolidin-3-yl)methylsulfonyl]urea
CID 155627816
1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 160593418
1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one
CID 158131778
N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide
CID 147645296
1-[2,6-di(propan-2-yl)phenyl]-3-(1-methylsulfonylpiperidin-4-yl)sulfonylurea
CID 137403689
1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-(1-phenylethylsulfonyl)urea
CID 150340312
1-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea;1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-2,3-dihydropyridin-3-yl)sulfonyl]urea;1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(1-propan-2-ylazetidin-3-yl)sulfonylurea;1-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
CID 159193807
ethyl N'-[(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)carbamothioyl]carbamimidothioate
CID 151894787
1-[2,6-di(propan-2-yl)phenyl]-3-(1-propanoylpiperidin-4-yl)sulfonylurea
CID 157470455

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea?
The IUPAC name of 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea (CID 137380156) is 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea.
What is the SMILES notation for 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea?
The canonical SMILES for 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea is CC(C)c1cc(F)cc(-c2cccnc2)c1NC(=O)NS(=O)(=O)C1CCN(C(C)C)C(I)C1.
What is the InChIKey of 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea?
The InChIKey is VMZYPAHKKNXGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FIN4O3S/c1-14(2)19-10-17(24)11-20(16-6-5-8-26-13-16)22(19)27-23(30)28-33(31,32)18-7-9-29(15(3)4)21(25)12-18/h5-6,8,10-11,13-15,18,21H,7,9,12H2,1-4H3,(H2,27,28,30).
What are the key properties of 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea?
1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea has a molecular weight of 588.49 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-3-(2-iodo-1-propan-2-ylpiperidin-4-yl)sulfonylurea is sourced from PubChem (CID 137380156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).