3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one

C28H28FN3O4S — CID 147948538

IUPAC3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
SMILESCN(C)c1cc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1
InChIInChI=1S/C28H28FN3O4S/c1-31(2)27-17-21(12-13-30-27)20-6-3-5-19(15-20)8-10-25(33)24-7-4-14-32(24)37(34,35)28-18-22-16-23(29)9-11-26(22)36-28/h3,5-6,9,11-13,15-18,24H,4,7-8,10,14H2,1-2H3/t24-/m0/s1
InChIKeyINDPFHQPEYANHE-DEOSSOPVSA-N
MW521.61 g/mol
LogP5.05
Rot. Bonds8

About 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one

3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one (PubChem CID 147948538) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
PubChem CID147948538
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC Name3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one
SMILESCN(C)c1cc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1
InChIInChI=1S/C28H28FN3O4S/c1-31(2)27-17-21(12-13-30-27)20-6-3-5-19(15-20)8-10-25(33)24-7-4-14-32(24)37(34,35)28-18-22-16-23(29)9-11-26(22)36-28/h3,5-6,9,11-13,15-18,24H,4,7-8,10,14H2,1-2H3/t24-/m0/s1
InChIKeyINDPFHQPEYANHE-DEOSSOPVSA-N
XLogP5.05
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-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-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?
The IUPAC name of 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) is 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one is CN(C)c1cc(-c2cccc(CCC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1.
What is the InChIKey of 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?
The InChIKey is INDPFHQPEYANHE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c1-31(2)27-17-21(12-13-30-27)20-6-3-5-19(15-20)8-10-25(33)24-7-4-14-32(24)37(34,35)28-18-22-16-23(29)9-11-26(22)36-28/h3,5-6,9,11-13,15-18,24H,4,7-8,10,14H2,1-2H3/t24-/m0/s1.
What are the key properties of 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one?
3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one has a molecular weight of 521.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(dimethylamino)-4-pyridinyl]phenyl]-1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 147948538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).