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

C20H21F2N3O2 — CID 55542900

IUPAC2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CN(C)Cc3ccc(F)cc3F)c2C)no1
InChIInChI=1S/C20H21F2N3O2/c1-12-7-17(14(3)25(12)20-8-13(2)27-23-20)19(26)11-24(4)10-15-5-6-16(21)9-18(15)22/h5-9H,10-11H2,1-4H3
InChIKeyIJPGFOUBBJSQMV-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.98
Rot. Bonds6

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

2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (PubChem CID 55542900) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
PubChem CID55542900
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CN(C)Cc3ccc(F)cc3F)c2C)no1
InChIInChI=1S/C20H21F2N3O2/c1-12-7-17(14(3)25(12)20-8-13(2)27-23-20)19(26)11-24(4)10-15-5-6-16(21)9-18(15)22/h5-9H,10-11H2,1-4H3
InChIKeyIJPGFOUBBJSQMV-UHFFFAOYSA-N
XLogP3.98
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone (CID 55542900) is 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is Cc1cc(-n2c(C)cc(C(=O)CN(C)Cc3ccc(F)cc3F)c2C)no1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
The InChIKey is IJPGFOUBBJSQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-12-7-17(14(3)25(12)20-8-13(2)27-23-20)19(26)11-24(4)10-15-5-6-16(21)9-18(15)22/h5-9H,10-11H2,1-4H3.
What are the key properties of 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone?
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone has a molecular weight of 373.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 55542900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).