[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

C26H25FN2O5 — CID 30553551

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)c(C)n1C1CC1
InChIInChI=1S/C26H25FN2O5/c1-16-13-20(17(2)29(16)18-11-12-18)23(30)14-34-26(32)19-7-3-6-10-24(19)33-15-25(31)28-22-9-5-4-8-21(22)27/h3-10,13,18H,11-12,14-15H2,1-2H3,(H,28,31)
InChIKeyLYVKLYASVDQSMW-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.64
Rot. Bonds9

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (PubChem CID 30553551) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
PubChem CID30553551
Molecular FormulaC26H25FN2O5
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)c(C)n1C1CC1
InChIInChI=1S/C26H25FN2O5/c1-16-13-20(17(2)29(16)18-11-12-18)23(30)14-34-26(32)19-7-3-6-10-24(19)33-15-25(31)28-22-9-5-4-8-21(22)27/h3-10,13,18H,11-12,14-15H2,1-2H3,(H,28,31)
InChIKeyLYVKLYASVDQSMW-UHFFFAOYSA-N
XLogP4.64
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate with MolForge

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672525
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672481
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 42970641
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270584
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388018
butyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 33395881
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672512
[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (CID 30553551) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is Cc1cc(C(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The InChIKey is LYVKLYASVDQSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-16-13-20(17(2)29(16)18-11-12-18)23(30)14-34-26(32)19-7-3-6-10-24(19)33-15-25(31)28-22-9-5-4-8-21(22)27/h3-10,13,18H,11-12,14-15H2,1-2H3,(H,28,31).
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate has a molecular weight of 464.49 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 30553551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).