4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine

C26H36FN3O6S2 — CID 59367720

IUPAC4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@@H](F)C[C@H]2CCCS(=O)(=O)N2CCC(Oc3ccncc3)CC2)c(C)c1
InChIInChI=1S/C26H36FN3O6S2/c1-19-15-25(35-3)16-20(2)26(19)38(33,34)30-18-21(27)17-22(30)5-4-14-37(31,32)29-12-8-24(9-13-29)36-23-6-10-28-11-7-23/h6-7,10-11,15-16,21-22,24H,4-5,8-9,12-14,17-18H2,1-3H3/t21-,22+/m0/s1
InChIKeyGJLJIVGUKHVIHW-FCHUYYIVSA-N
MW569.72 g/mol
LogP3.46
Rot. Bonds10

About 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine

4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine (PubChem CID 59367720) has the molecular formula C26H36FN3O6S2 and a molecular weight of 569.72 g/mol. Its IUPAC name is 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine.

Molecular Properties

Compound Name4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
PubChem CID59367720
Molecular FormulaC26H36FN3O6S2
Molecular Weight569.72 g/mol
Exact Mass569.20
IUPAC Name4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@@H](F)C[C@H]2CCCS(=O)(=O)N2CCC(Oc3ccncc3)CC2)c(C)c1
InChIInChI=1S/C26H36FN3O6S2/c1-19-15-25(35-3)16-20(2)26(19)38(33,34)30-18-21(27)17-22(30)5-4-14-37(31,32)29-12-8-24(9-13-29)36-23-6-10-28-11-7-23/h6-7,10-11,15-16,21-22,24H,4-5,8-9,12-14,17-18H2,1-3H3/t21-,22+/m0/s1
InChIKeyGJLJIVGUKHVIHW-FCHUYYIVSA-N
XLogP3.46
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.72
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine?
The IUPAC name of 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine (CID 59367720) is 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine.
What is the SMILES notation for 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine?
The canonical SMILES for 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine is COc1cc(C)c(S(=O)(=O)N2C[C@@H](F)C[C@H]2CCCS(=O)(=O)N2CCC(Oc3ccncc3)CC2)c(C)c1.
What is the InChIKey of 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine?
The InChIKey is GJLJIVGUKHVIHW-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H36FN3O6S2/c1-19-15-25(35-3)16-20(2)26(19)38(33,34)30-18-21(27)17-22(30)5-4-14-37(31,32)29-12-8-24(9-13-29)36-23-6-10-28-11-7-23/h6-7,10-11,15-16,21-22,24H,4-5,8-9,12-14,17-18H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine?
4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine has a molecular weight of 569.72 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(2R,4S)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]piperidin-4-yl]oxypyridine is sourced from PubChem (CID 59367720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).