[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C23H22F2N2O3 — CID 9062600

IUPAC[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H22F2N2O3/c1-14-12-18(15(2)27(14)13-17-8-5-4-6-9-17)23(29)30-16(3)22(28)26-21-19(24)10-7-11-20(21)25/h4-12,16H,13H2,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyDXSIVUBRLKAXNL-MRXNPFEDSA-N
MW412.44 g/mol
LogP4.62
Rot. Bonds6

About [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 9062600) has the molecular formula C23H22F2N2O3 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID9062600
Molecular FormulaC23H22F2N2O3
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H22F2N2O3/c1-14-12-18(15(2)27(14)13-17-8-5-4-6-9-17)23(29)30-16(3)22(28)26-21-19(24)10-7-11-20(21)25/h4-12,16H,13H2,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyDXSIVUBRLKAXNL-MRXNPFEDSA-N
XLogP4.62
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672321
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062553
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819165
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062563
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993767
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993807
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55417919
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819171
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911939

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 9062600) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)O[C@H](C)C(=O)Nc2c(F)cccc2F)c(C)n1Cc1ccccc1.
What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is DXSIVUBRLKAXNL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22F2N2O3/c1-14-12-18(15(2)27(14)13-17-8-5-4-6-9-17)23(29)30-16(3)22(28)26-21-19(24)10-7-11-20(21)25/h4-12,16H,13H2,1-3H3,(H,26,28)/t16-/m1/s1.
What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 9062600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).