3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one

C25H25FN2O3S — CID 160905689

IUPAC3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(-c2cncc(F)c2)cc1)c1cccc(CS(=O)(=O)C2CC2)n1
InChIInChI=1S/C25H25FN2O3S/c1-25(2,23-5-3-4-21(28-23)16-32(30,31)22-10-11-22)24(29)12-17-6-8-18(9-7-17)19-13-20(26)15-27-14-19/h3-9,13-15,22H,10-12,16H2,1-2H3
InChIKeySQCLVEMOWCAUFV-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.45
Rot. Bonds8

About 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one

3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one (PubChem CID 160905689) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one
PubChem CID160905689
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one
SMILESCC(C)(C(=O)Cc1ccc(-c2cncc(F)c2)cc1)c1cccc(CS(=O)(=O)C2CC2)n1
InChIInChI=1S/C25H25FN2O3S/c1-25(2,23-5-3-4-21(28-23)16-32(30,31)22-10-11-22)24(29)12-17-6-8-18(9-7-17)19-13-20(26)15-27-14-19/h3-9,13-15,22H,10-12,16H2,1-2H3
InChIKeySQCLVEMOWCAUFV-UHFFFAOYSA-N
XLogP4.45
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one (CID 160905689) is 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one is CC(C)(C(=O)Cc1ccc(-c2cncc(F)c2)cc1)c1cccc(CS(=O)(=O)C2CC2)n1.
What is the InChIKey of 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one?
The InChIKey is SQCLVEMOWCAUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-25(2,23-5-3-4-21(28-23)16-32(30,31)22-10-11-22)24(29)12-17-6-8-18(9-7-17)19-13-20(26)15-27-14-19/h3-9,13-15,22H,10-12,16H2,1-2H3.
What are the key properties of 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one?
3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one has a molecular weight of 452.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(cyclopropylsulfonylmethyl)-2-pyridinyl]-1-[4-(5-fluoro-3-pyridinyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 160905689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).