2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine

C22H20F2N4O4S2 — CID 142226851

IUPAC2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(N2C(=C(F)F)C=C(c3ccccc3)N2C2=NCC(S(C)(=O)=O)C=C2)nc1
InChIInChI=1S/C22H20F2N4O4S2/c1-33(29,30)16-8-10-20(25-13-16)27-18(15-6-4-3-5-7-15)12-19(22(23)24)28(27)21-11-9-17(14-26-21)34(2,31)32/h3-12,14,16H,13H2,1-2H3
InChIKeyUBKDJCFLFWJYNK-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.05
Rot. Bonds4

About 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine

2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 142226851) has the molecular formula C22H20F2N4O4S2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID142226851
Molecular FormulaC22H20F2N4O4S2
Molecular Weight506.56 g/mol
Exact Mass506.09
IUPAC Name2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(N2C(=C(F)F)C=C(c3ccccc3)N2C2=NCC(S(C)(=O)=O)C=C2)nc1
InChIInChI=1S/C22H20F2N4O4S2/c1-33(29,30)16-8-10-20(25-13-16)27-18(15-6-4-3-5-7-15)12-19(22(23)24)28(27)21-11-9-17(14-26-21)34(2,31)32/h3-12,14,16H,13H2,1-2H3
InChIKeyUBKDJCFLFWJYNK-UHFFFAOYSA-N
XLogP3.05
TPSA100.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine (CID 142226851) is 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(N2C(=C(F)F)C=C(c3ccccc3)N2C2=NCC(S(C)(=O)=O)C=C2)nc1.
What is the InChIKey of 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is UBKDJCFLFWJYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4S2/c1-33(29,30)16-8-10-20(25-13-16)27-18(15-6-4-3-5-7-15)12-19(22(23)24)28(27)21-11-9-17(14-26-21)34(2,31)32/h3-12,14,16H,13H2,1-2H3.
What are the key properties of 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 506.56 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethylidene)-2-(3-methylsulfonyl-2,3-dihydropyridin-6-yl)-3-phenylpyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 142226851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).