4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine

C16H14F2N4O2S — CID 146222678

IUPAC4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1nccc(-c2cn(CC(F)F)cc2-c2cccnc2)n1
InChIInChI=1S/C16H14F2N4O2S/c1-25(23,24)16-20-6-4-14(21-16)13-9-22(10-15(17)18)8-12(13)11-3-2-5-19-7-11/h2-9,15H,10H2,1H3
InChIKeyKVUQFCBTGDADTR-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.68
Rot. Bonds5

About 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine

4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine (PubChem CID 146222678) has the molecular formula C16H14F2N4O2S and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine
PubChem CID146222678
Molecular FormulaC16H14F2N4O2S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Name4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine
SMILESCS(=O)(=O)c1nccc(-c2cn(CC(F)F)cc2-c2cccnc2)n1
InChIInChI=1S/C16H14F2N4O2S/c1-25(23,24)16-20-6-4-14(21-16)13-9-22(10-15(17)18)8-12(13)11-3-2-5-19-7-11/h2-9,15H,10H2,1H3
InChIKeyKVUQFCBTGDADTR-UHFFFAOYSA-N
XLogP2.68
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine (CID 146222678) is 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine is CS(=O)(=O)c1nccc(-c2cn(CC(F)F)cc2-c2cccnc2)n1.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine?
The InChIKey is KVUQFCBTGDADTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2S/c1-25(23,24)16-20-6-4-14(21-16)13-9-22(10-15(17)18)8-12(13)11-3-2-5-19-7-11/h2-9,15H,10H2,1H3.
What are the key properties of 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine?
4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine has a molecular weight of 364.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)-4-pyridin-3-ylpyrrol-3-yl]-2-methylsulfonylpyrimidine is sourced from PubChem (CID 146222678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).