1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile

C16H13FN2O2S — CID 15940493

IUPAC1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3(C#N)CC3)cc2F)nc1
InChIInChI=1S/C16H13FN2O2S/c1-22(20,21)12-3-5-15(19-9-12)13-4-2-11(8-14(13)17)16(10-18)6-7-16/h2-5,8-9H,6-7H2,1H3
InChIKeySWBAEPZFMPZELL-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.85
Rot. Bonds3

About 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile

1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile (PubChem CID 15940493) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile
PubChem CID15940493
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC Name1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3(C#N)CC3)cc2F)nc1
InChIInChI=1S/C16H13FN2O2S/c1-22(20,21)12-3-5-15(19-9-12)13-4-2-11(8-14(13)17)16(10-18)6-7-16/h2-5,8-9H,6-7H2,1H3
InChIKeySWBAEPZFMPZELL-UHFFFAOYSA-N
XLogP2.85
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile (CID 15940493) is 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile is CS(=O)(=O)c1ccc(-c2ccc(C3(C#N)CC3)cc2F)nc1.
What is the InChIKey of 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile?
The InChIKey is SWBAEPZFMPZELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c1-22(20,21)12-3-5-15(19-9-12)13-4-2-11(8-14(13)17)16(10-18)6-7-16/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile?
1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(5-methylsulfonyl-2-pyridinyl)phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 15940493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).