4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol

C24H21F2N3O2 — CID 123707249

IUPAC4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol
SMILESC/N=C/c1c(-c2c(C)noc2C)c(-c2ccc(O)cc2)c(-c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C24H21F2N3O2/c1-13-21(14(2)31-28-13)23-20(12-27-3)29(4)24(16-7-10-18(25)19(26)11-16)22(23)15-5-8-17(30)9-6-15/h5-12,30H,1-4H3/b27-12+
InChIKeyIDOVASISCQFVBY-KKMKTNMSSA-N
MW421.45 g/mol
LogP5.66
Rot. Bonds4

About 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol

4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol (PubChem CID 123707249) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol
PubChem CID123707249
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol
SMILESC/N=C/c1c(-c2c(C)noc2C)c(-c2ccc(O)cc2)c(-c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C24H21F2N3O2/c1-13-21(14(2)31-28-13)23-20(12-27-3)29(4)24(16-7-10-18(25)19(26)11-16)22(23)15-5-8-17(30)9-6-15/h5-12,30H,1-4H3/b27-12+
InChIKeyIDOVASISCQFVBY-KKMKTNMSSA-N
XLogP5.66
TPSA63.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol 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

4-(3,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole
CID 90732795
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide
CID 51347348
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluorophenol
CID 53219249
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87275151
4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methanimidoyl-1-methylpyrazol-3-yl]phenol
CID 138567264
[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]boronic acid
CID 140959618
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(E)-hydroxyiminomethyl]indol-3-yl]phenol
CID 87271783
2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-hydroxyphenyl)indole-1-carbaldehyde
CID 67108937
4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole
CID 88878447
4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole
CID 70655136
N-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 53054412

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol?
The IUPAC name of 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol (CID 123707249) is 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol is C/N=C/c1c(-c2c(C)noc2C)c(-c2ccc(O)cc2)c(-c2ccc(F)c(F)c2)n1C.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol?
The InChIKey is IDOVASISCQFVBY-KKMKTNMSSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-13-21(14(2)31-28-13)23-20(12-27-3)29(4)24(16-7-10-18(25)19(26)11-16)22(23)15-5-8-17(30)9-6-15/h5-12,30H,1-4H3/b27-12+.
What are the key properties of 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol?
4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol has a molecular weight of 421.45 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-5-(methyliminomethyl)pyrrol-3-yl]phenol is sourced from PubChem (CID 123707249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).