ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

C22H27FN2O4 — CID 7616502

IUPACethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(C(C)C)C(C)C)c1-c1ccccc1F
InChIInChI=1S/C22H27FN2O4/c1-7-29-22(28)17-14(6)24-19(18(17)15-10-8-9-11-16(15)23)20(26)21(27)25(12(2)3)13(4)5/h8-13,24H,7H2,1-6H3
InChIKeyHNAJTZXKENFGCV-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.13
Rot. Bonds7

About ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616502) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616502
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Nameethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(C(C)C)C(C)C)c1-c1ccccc1F
InChIInChI=1S/C22H27FN2O4/c1-7-29-22(28)17-14(6)24-19(18(17)15-10-8-9-11-16(15)23)20(26)21(27)25(12(2)3)13(4)5/h8-13,24H,7H2,1-6H3
InChIKeyHNAJTZXKENFGCV-UHFFFAOYSA-N
XLogP4.13
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616506
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616544
ethyl 4-(2-fluorophenyl)-5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616551
ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616525
ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(2-phenylethylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616587
ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616562
ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616422
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616256
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 7616471
ethyl 5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 30773676
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616502) is ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(C(C)C)C(C)C)c1-c1ccccc1F.
What is the InChIKey of ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is HNAJTZXKENFGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-7-29-22(28)17-14(6)24-19(18(17)15-10-8-9-11-16(15)23)20(26)21(27)25(12(2)3)13(4)5/h8-13,24H,7H2,1-6H3.
What are the key properties of ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).