ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H28FN3O4 — CID 42674521

IUPACethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCNC(=O)N(Cc1ccc(F)cc1)C(C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C22H28FN3O4/c1-6-24-22(29)26(12-16-8-10-17(23)11-9-16)15(5)20(27)18-13(3)19(25-14(18)4)21(28)30-7-2/h8-11,15,25H,6-7,12H2,1-5H3,(H,24,29)
InChIKeySYFHYCMMSGSECH-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.75
Rot. Bonds8

About ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42674521) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42674521
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Nameethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCNC(=O)N(Cc1ccc(F)cc1)C(C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C
InChIInChI=1S/C22H28FN3O4/c1-6-24-22(29)26(12-16-8-10-17(23)11-9-16)15(5)20(27)18-13(3)19(25-14(18)4)21(28)30-7-2/h8-11,15,25H,6-7,12H2,1-5H3,(H,24,29)
InChIKeySYFHYCMMSGSECH-UHFFFAOYSA-N
XLogP3.75
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-[(4-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674426
ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674433
ethyl 4-[(2S)-2-[(2-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141299
ethyl 4-[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674390
methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674641
methyl 4-[2-[ethylcarbamoyl(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674514
ethyl 4-[(2R)-2-[(4-fluorobenzoyl)-(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141850
ethyl 3,5-dimethyl-4-[2-[pyridin-4-ylmethyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822633
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278599
ethyl 4-[2-[acetyl(propyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674423

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42674521) is ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCNC(=O)N(Cc1ccc(F)cc1)C(C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SYFHYCMMSGSECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-6-24-22(29)26(12-16-8-10-17(23)11-9-16)15(5)20(27)18-13(3)19(25-14(18)4)21(28)30-7-2/h8-11,15,25H,6-7,12H2,1-5H3,(H,24,29).
What are the key properties of ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[ethylcarbamoyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42674521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).