5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine

C24H30FNO4S — CID 123943523

IUPAC5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine
SMILESCC1CC1CS(=O)(=O)CCC1CCOCC1COc1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C24H30FNO4S/c1-17-12-20(17)16-31(27,28)11-9-18-8-10-29-14-21(18)15-30-23-5-2-19(3-6-23)24-7-4-22(25)13-26-24/h2-7,13,17-18,20-21H,8-12,14-16H2,1H3
InChIKeyPMZUBRGWBMUJGD-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.38
Rot. Bonds9

About 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine

5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine (PubChem CID 123943523) has the molecular formula C24H30FNO4S and a molecular weight of 447.57 g/mol. Its IUPAC name is 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine.

Molecular Properties

Compound Name5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine
PubChem CID123943523
Molecular FormulaC24H30FNO4S
Molecular Weight447.57 g/mol
Exact Mass447.19
IUPAC Name5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine
SMILESCC1CC1CS(=O)(=O)CCC1CCOCC1COc1ccc(-c2ccc(F)cn2)cc1
InChIInChI=1S/C24H30FNO4S/c1-17-12-20(17)16-31(27,28)11-9-18-8-10-29-14-21(18)15-30-23-5-2-19(3-6-23)24-7-4-22(25)13-26-24/h2-7,13,17-18,20-21H,8-12,14-16H2,1H3
InChIKeyPMZUBRGWBMUJGD-UHFFFAOYSA-N
XLogP4.38
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine?
The IUPAC name of 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine (CID 123943523) is 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine.
What is the SMILES notation for 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine?
The canonical SMILES for 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine is CC1CC1CS(=O)(=O)CCC1CCOCC1COc1ccc(-c2ccc(F)cn2)cc1.
What is the InChIKey of 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine?
The InChIKey is PMZUBRGWBMUJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO4S/c1-17-12-20(17)16-31(27,28)11-9-18-8-10-29-14-21(18)15-30-23-5-2-19(3-6-23)24-7-4-22(25)13-26-24/h2-7,13,17-18,20-21H,8-12,14-16H2,1H3.
What are the key properties of 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine?
5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine has a molecular weight of 447.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[[4-[2-[(2-methylcyclopropyl)methylsulfonyl]ethyl]oxan-3-yl]methoxy]phenyl]pyridine is sourced from PubChem (CID 123943523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).