1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea

C22H23F2N5O4S — CID 158599970

IUPAC1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea
SMILESCOc1cc(-c2cc(C)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nccnc2C(F)F)ccn1
InChIInChI=1S/C22H23F2N5O4S/c1-12(2)15-9-13(3)10-16(14-5-6-25-17(11-14)33-4)18(15)28-22(30)29-34(31,32)21-19(20(23)24)26-7-8-27-21/h5-12,20H,1-4H3,(H2,28,29,30)
InChIKeyXWYNJAWUSKYRJD-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.43
Rot. Bonds7

About 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea

1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea (PubChem CID 158599970) has the molecular formula C22H23F2N5O4S and a molecular weight of 491.52 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea
PubChem CID158599970
Molecular FormulaC22H23F2N5O4S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Name1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea
SMILESCOc1cc(-c2cc(C)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nccnc2C(F)F)ccn1
InChIInChI=1S/C22H23F2N5O4S/c1-12(2)15-9-13(3)10-16(14-5-6-25-17(11-14)33-4)18(15)28-22(30)29-34(31,32)21-19(20(23)24)26-7-8-27-21/h5-12,20H,1-4H3,(H2,28,29,30)
InChIKeyXWYNJAWUSKYRJD-UHFFFAOYSA-N
XLogP4.43
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea?
The IUPAC name of 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea (CID 158599970) is 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea is COc1cc(-c2cc(C)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nccnc2C(F)F)ccn1.
What is the InChIKey of 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea?
The InChIKey is XWYNJAWUSKYRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O4S/c1-12(2)15-9-13(3)10-16(14-5-6-25-17(11-14)33-4)18(15)28-22(30)29-34(31,32)21-19(20(23)24)26-7-8-27-21/h5-12,20H,1-4H3,(H2,28,29,30).
What are the key properties of 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea?
1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea has a molecular weight of 491.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)pyrazin-2-yl]sulfonyl-3-[2-(2-methoxy-4-pyridinyl)-4-methyl-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 158599970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).