3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

C24H22ClFN2O3S — CID 147343515

IUPAC3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc(Cl)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22ClFN2O3S/c25-24-13-7-19(16-27-24)18-4-1-3-17(15-18)6-12-23(29)22-5-2-14-28(22)32(30,31)21-10-8-20(26)9-11-21/h1,3-4,7-11,13,15-16,22H,2,5-6,12,14H2/t22-/m0/s1
InChIKeyDDZBBABMLQYKBT-QFIPXVFZSA-N
MW472.97 g/mol
LogP4.90
Rot. Bonds7

About 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one

3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (PubChem CID 147343515) has the molecular formula C24H22ClFN2O3S and a molecular weight of 472.97 g/mol. Its IUPAC name is 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
PubChem CID147343515
Molecular FormulaC24H22ClFN2O3S
Molecular Weight472.97 g/mol
Exact Mass472.10
IUPAC Name3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
SMILESO=C(CCc1cccc(-c2ccc(Cl)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22ClFN2O3S/c25-24-13-7-19(16-27-24)18-4-1-3-17(15-18)6-12-23(29)22-5-2-14-28(22)32(30,31)21-10-8-20(26)9-11-21/h1,3-4,7-11,13,15-16,22H,2,5-6,12,14H2/t22-/m0/s1
InChIKeyDDZBBABMLQYKBT-QFIPXVFZSA-N
XLogP4.90
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-piperidin-1-ylphenyl)phenyl]propan-1-one
CID 147550962
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(1H-indol-5-yl)phenyl]propan-1-one
CID 159397599
3-(3-bromophenyl)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 153013264
3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 160713138
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one
CID 161111062
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-(6-propanoyl-3-pyridinyl)phenyl]propan-1-one
CID 161328601
3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159595461
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one
CID 152851287
1-(4-fluorophenyl)sulfonyl-N-[[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 77193872
1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 149266470
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one
CID 147916376
3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
CID 147948538

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one (CID 147343515) is 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is O=C(CCc1cccc(-c2ccc(Cl)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
The InChIKey is DDZBBABMLQYKBT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClFN2O3S/c25-24-13-7-19(16-27-24)18-4-1-3-17(15-18)6-12-23(29)22-5-2-14-28(22)32(30,31)21-10-8-20(26)9-11-21/h1,3-4,7-11,13,15-16,22H,2,5-6,12,14H2/t22-/m0/s1.
What are the key properties of 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one?
3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one has a molecular weight of 472.97 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-chloro-3-pyridinyl)phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 147343515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).