(S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one

C21H21F2NO2 — CID 44409718

IUPAC1-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(=C[C@H]1C2=CC(=CC=C2)O)C3=C(C=CC(=C3)F)F
InChIInChI=1S/C21H21F2NO2/c1-21(2,3)20(26)24-12-14(17-11-15(22)7-8-18(17)23)10-19(24)13-5-4-6-16(25)9-13/h4-11,19,25H,12H2,1-3H3/t19-/m0/s1
InChIKeyYQNDWHKGOQHVNT-IBGZPJMESA-N
MW357.40 g/mol
LogP4.10
Rot. Bonds3

About (S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one

(S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one (PubChem CID 44409718) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name(S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one
PubChem CID44409718
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name1-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(=C[C@H]1C2=CC(=CC=C2)O)C3=C(C=CC(=C3)F)F
InChIInChI=1S/C21H21F2NO2/c1-21(2,3)20(26)24-12-14(17-11-15(22)7-8-18(17)23)10-19(24)13-5-4-6-16(25)9-13/h4-11,19,25H,12H2,1-3H3/t19-/m0/s1
InChIKeyYQNDWHKGOQHVNT-IBGZPJMESA-N
XLogP4.10
TPSA40.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity557

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-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

Related Compounds

1-[(5S)-3-(2,5-difluorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 24901498
N-[1-(3-Hydroxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 10117927
(S)-2-amino-2-cyclopropyl-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)ethanone
CID 44409904
1-[3-(2,5-Difluoro-phenyl)-5-(3-hydroxy-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 10236645
(S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N,N-dimethyl-2H-pyrrole-1(5H)-carboxamide
CID 15949839
3-(3-Hydroxy-phenyl)-2,2-dimethyl-3-methylamino-N-phenethyl-propionamide
CID 17798971
N-Benzyl-3-(3-hydroxy-phenyl)-2,2-dimethyl-3-methylamino-propionamide
CID 17798974
3-(3-Hydroxy-phenyl)-2,2-dimethyl-3-methylamino-N-(3-phenyl-propyl)-propionamide
CID 17798978
(S)-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 44409879
rac-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N-methyl-N-(piperidin-4-yl)-2H-pyrrole-1(5H)-carboxamide
CID 44409885
(S)-2-amino-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-3-methylbutan-1-one
CID 44409903
(S)-2-cyclopropyl-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2-hydroxyethanone
CID 44409905

Frequently Asked Questions

What is the IUPAC name of (S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of (S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one (CID 44409718) is 1-[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for (S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for (S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(=C[C@H]1C2=CC(=CC=C2)O)C3=C(C=CC(=C3)F)F.
What is the InChIKey of (S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one?
The InChIKey is YQNDWHKGOQHVNT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-21(2,3)20(26)24-12-14(17-11-15(22)7-8-18(17)23)10-19(24)13-5-4-6-16(25)9-13/h4-11,19,25H,12H2,1-3H3/t19-/m0/s1.
What are the key properties of (S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one?
(S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one has a molecular weight of 357.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-1(5H)-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 44409718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).