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

C24H24FN5O4S — CID 150939166

IUPAC1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)c1ccc(=O)n(C(C)C)c1
InChIInChI=1S/C24H24FN5O4S/c1-14(2)20-10-17(25)11-21(16-7-8-27-18(9-16)12-26)23(20)28-24(32)29-35(33,34)19-5-6-22(31)30(13-19)15(3)4/h5-11,13-15H,1-4H3,(H2,28,29,32)
InChIKeyLHRITDXBASWOOK-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.14
Rot. Bonds6

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

1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea (PubChem CID 150939166) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea.

Molecular Properties

Compound Name1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
PubChem CID150939166
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)c1ccc(=O)n(C(C)C)c1
InChIInChI=1S/C24H24FN5O4S/c1-14(2)20-10-17(25)11-21(16-7-8-27-18(9-16)12-26)23(20)28-24(32)29-35(33,34)19-5-6-22(31)30(13-19)15(3)4/h5-11,13-15H,1-4H3,(H2,28,29,32)
InChIKeyLHRITDXBASWOOK-UHFFFAOYSA-N
XLogP4.14
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
The IUPAC name of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea (CID 150939166) is 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea.
What is the SMILES notation for 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
The canonical SMILES for 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)(=O)c1ccc(=O)n(C(C)C)c1.
What is the InChIKey of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
The InChIKey is LHRITDXBASWOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-14(2)20-10-17(25)11-21(16-7-8-27-18(9-16)12-26)23(20)28-24(32)29-35(33,34)19-5-6-22(31)30(13-19)15(3)4/h5-11,13-15H,1-4H3,(H2,28,29,32).
What are the key properties of 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea?
1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea has a molecular weight of 497.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(6-oxo-1-propan-2-yl-3-pyridinyl)sulfonyl]urea is sourced from PubChem (CID 150939166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).