[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate

C22H20F2N2O4 — CID 46790121

IUPAC[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)C(C)OC(=O)c2ccccn2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H20F2N2O4/c1-13-12-18(20(27)15(3)29-21(28)19-6-4-5-11-25-19)14(2)26(13)16-7-9-17(10-8-16)30-22(23)24/h4-12,15,22H,1-3H3
InChIKeySTRCRCPICDESLV-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.52
Rot. Bonds7

About [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate (PubChem CID 46790121) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate
PubChem CID46790121
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate
SMILESCc1cc(C(=O)C(C)OC(=O)c2ccccn2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H20F2N2O4/c1-13-12-18(20(27)15(3)29-21(28)19-6-4-5-11-25-19)14(2)26(13)16-7-9-17(10-8-16)30-22(23)24/h4-12,15,22H,1-3H3
InChIKeySTRCRCPICDESLV-UHFFFAOYSA-N
XLogP4.52
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 3562232
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-bromobenzoate
CID 4541453
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55701279
[(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 2535636
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 24980297
[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2394381
2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 7433451
(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 26570060
2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 3342104
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 3450679
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 3884640
[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
CID 51957613

Frequently Asked Questions

What is the IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate?
The IUPAC name of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate (CID 46790121) is [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate.
What is the SMILES notation for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate?
The canonical SMILES for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate is Cc1cc(C(=O)C(C)OC(=O)c2ccccn2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate?
The InChIKey is STRCRCPICDESLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-13-12-18(20(27)15(3)29-21(28)19-6-4-5-11-25-19)14(2)26(13)16-7-9-17(10-8-16)30-22(23)24/h4-12,15,22H,1-3H3.
What are the key properties of [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate?
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 46790121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).