ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate

C23H27FN2O4 — CID 7616465

IUPACethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@H]2CCCC[C@H]2C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O4/c1-4-30-23(29)18-14(3)25-20(19(18)15-9-11-16(24)12-10-15)21(27)22(28)26-17-8-6-5-7-13(17)2/h9-13,17,25H,4-8H2,1-3H3,(H,26,28)/t13-,17+/m1/s1
InChIKeyJSKAUQUBWASESZ-DYVFJYSZSA-N
MW414.48 g/mol
LogP4.18
Rot. Bonds6

About ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7616465) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
PubChem CID7616465
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Nameethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@H]2CCCC[C@H]2C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H27FN2O4/c1-4-30-23(29)18-14(3)25-20(19(18)15-9-11-16(24)12-10-15)21(27)22(28)26-17-8-6-5-7-13(17)2/h9-13,17,25H,4-8H2,1-3H3,(H,26,28)/t13-,17+/m1/s1
InChIKeyJSKAUQUBWASESZ-DYVFJYSZSA-N
XLogP4.18
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
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-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-(prop-2-enylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616433
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 7616471
ethyl 5-[2-(2,3-dimethylanilino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616491
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
ethyl 5-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616284
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 3,5-dimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516725
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616372
ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616228
ethyl 2-methyl-5-[2-(2-methylanilino)-2-oxoacetyl]-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616366

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate (CID 7616465) is ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N[C@H]2CCCC[C@H]2C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is JSKAUQUBWASESZ-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-4-30-23(29)18-14(3)25-20(19(18)15-9-11-16(24)12-10-15)21(27)22(28)26-17-8-6-5-7-13(17)2/h9-13,17,25H,4-8H2,1-3H3,(H,26,28)/t13-,17+/m1/s1.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).