1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea

C24H27FN4O5S — CID 151105939

IUPAC1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccc(=O)n(C(C)C)c2)ccn1
InChIInChI=1S/C24H27FN4O5S/c1-14(2)19-11-17(25)12-20(16-8-9-26-21(10-16)34-5)23(19)27-24(31)28-35(32,33)18-6-7-22(30)29(13-18)15(3)4/h6-15H,1-5H3,(H2,27,28,31)
InChIKeyMPCLKMQAFOEQKT-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.27
Rot. Bonds7

About 1-[4-fluoro-2-(2-methoxy-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-3-pyridinyl)sulfonyl]urea (PubChem CID 151105939) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea.

Molecular Properties

Compound Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
PubChem CID151105939
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC Name1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccc(=O)n(C(C)C)c2)ccn1
InChIInChI=1S/C24H27FN4O5S/c1-14(2)19-11-17(25)12-20(16-8-9-26-21(10-16)34-5)23(19)27-24(31)28-35(32,33)18-6-7-22(30)29(13-18)15(3)4/h6-15H,1-5H3,(H2,27,28,31)
InChIKeyMPCLKMQAFOEQKT-UHFFFAOYSA-N
XLogP4.27
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
The IUPAC name of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea (CID 151105939) is 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea.
What is the SMILES notation for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
The canonical SMILES for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea is COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2ccc(=O)n(C(C)C)c2)ccn1.
What is the InChIKey of 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
The InChIKey is MPCLKMQAFOEQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-14(2)19-11-17(25)12-20(16-8-9-26-21(10-16)34-5)23(19)27-24(31)28-35(32,33)18-6-7-22(30)29(13-18)15(3)4/h6-15H,1-5H3,(H2,27,28,31).
What are the key properties of 1-[4-fluoro-2-(2-methoxy-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-3-pyridinyl)sulfonyl]urea has a molecular weight of 502.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea is sourced from PubChem (CID 151105939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).