3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C25H24ClFN2O4S — CID 160713138

IUPAC3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cccc(OCc2cncc(Cl)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN2O4S/c26-20-13-19(15-28-16-20)17-33-22-4-1-3-18(14-22)6-11-25(30)24-5-2-12-29(24)34(31,32)23-9-7-21(27)8-10-23/h1,3-4,7-10,13-16,24H,2,5-6,11-12,17H2/t24-/m0/s1
InChIKeyRSCULTCLFLDAMK-DEOSSOPVSA-N
MW503.00 g/mol
LogP4.81
Rot. Bonds9

About 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 160713138) has the molecular formula C25H24ClFN2O4S and a molecular weight of 503.00 g/mol. Its IUPAC name is 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID160713138
Molecular FormulaC25H24ClFN2O4S
Molecular Weight503.00 g/mol
Exact Mass502.11
IUPAC Name3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cccc(OCc2cncc(Cl)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24ClFN2O4S/c26-20-13-19(15-28-16-20)17-33-22-4-1-3-18(14-22)6-11-25(30)24-5-2-12-29(24)34(31,32)23-9-7-21(27)8-10-23/h1,3-4,7-10,13-16,24H,2,5-6,11-12,17H2/t24-/m0/s1
InChIKeyRSCULTCLFLDAMK-DEOSSOPVSA-N
XLogP4.81
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 160713138) is 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cccc(OCc2cncc(Cl)c2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is RSCULTCLFLDAMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H24ClFN2O4S/c26-20-13-19(15-28-16-20)17-33-22-4-1-3-18(14-22)6-11-25(30)24-5-2-12-29(24)34(31,32)23-9-7-21(27)8-10-23/h1,3-4,7-10,13-16,24H,2,5-6,11-12,17H2/t24-/m0/s1.
What are the key properties of 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 503.00 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 160713138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).