5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide)

C77H100F3N9O9 — CID 158013640

IUPAC5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide)
SMILESCCC1CCC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC1.CCC1CCC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC1.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CCC(C(C)(C)C)CC3)n(C)c2C)ccc1F
InChIInChI=1S/C27H36FN3O3.2C25H32FN3O3/c1-15-14-20(12-13-21(15)28)30-25(33)22-16(2)23(31(7)17(22)3)24(32)26(34)29-19-10-8-18(9-11-19)27(4,5)6;2*1-6-17-7-9-18(10-8-17)27-25(32)23(30)22-15(3)21(16(4)29(22)5)24(31)28-19-11-12-20(26)14(2)13-19/h12-14,18-19H,8-11H2,1-7H3,(H,29,34)(H,30,33);2*11-13,17-18H,6-10H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyFFEUQPIUTUBPOX-UHFFFAOYSA-N
MW1352.69 g/mol
LogP14.46
Rot. Bonds17

About 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide)

5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide) (PubChem CID 158013640) has the molecular formula C77H100F3N9O9 and a molecular weight of 1352.69 g/mol. Its IUPAC name is 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide).

Molecular Properties

Compound Name5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide)
PubChem CID158013640
Molecular FormulaC77H100F3N9O9
Molecular Weight1352.69 g/mol
Exact Mass1351.76
IUPAC Name5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide)
SMILESCCC1CCC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC1.CCC1CCC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC1.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CCC(C(C)(C)C)CC3)n(C)c2C)ccc1F
InChIInChI=1S/C27H36FN3O3.2C25H32FN3O3/c1-15-14-20(12-13-21(15)28)30-25(33)22-16(2)23(31(7)17(22)3)24(32)26(34)29-19-10-8-18(9-11-19)27(4,5)6;2*1-6-17-7-9-18(10-8-17)27-25(32)23(30)22-15(3)21(16(4)29(22)5)24(31)28-19-11-12-20(26)14(2)13-19/h12-14,18-19H,8-11H2,1-7H3,(H,29,34)(H,30,33);2*11-13,17-18H,6-10H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyFFEUQPIUTUBPOX-UHFFFAOYSA-N
XLogP14.46
TPSA240.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001352.69
LogP ≤ 514.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide) with MolForge

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Related Compounds

US11352363, Example 35
CID 164776967
N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
CID 165414258
5-[2-[[(4R)-1-acetyl-3,3-dimethyl-4-piperidyl]amino]-2-oxo-acetyl]-N-(4-fluoro-3-methyl-phenyl)-1,2,4-trimethyl-pyrrole-3-carboxamide
CID 156474428
1-(8,8-dimethyl-3,5,7-trioxononyl)-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 145778391
5-[2-[[(1R,5S)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449768
5-[2-[[(3R)-4,4-dimethyl-5-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449808
5-[2-[(4,4-dimethyl-5-oxopyrrolidin-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449811
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826
5-[2-[(2-carbamoyl-2-adamantyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449903
5-[2-[(4,4-dimethyl-2-oxopyrrolidin-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449907
5-[2-[[(3R)-1-acetylpyrrolidin-3-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450001
5-[2-[(1-acetylpyrrolidin-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450003

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide)?
The IUPAC name of 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide) (CID 158013640) is 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide).
What is the SMILES notation for 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide)?
The canonical SMILES for 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide) is CCC1CCC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC1.CCC1CCC(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC1.Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3CCC(C(C)(C)C)CC3)n(C)c2C)ccc1F.
What is the InChIKey of 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide)?
The InChIKey is FFEUQPIUTUBPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3.2C25H32FN3O3/c1-15-14-20(12-13-21(15)28)30-25(33)22-16(2)23(31(7)17(22)3)24(32)26(34)29-19-10-8-18(9-11-19)27(4,5)6;2*1-6-17-7-9-18(10-8-17)27-25(32)23(30)22-15(3)21(16(4)29(22)5)24(31)28-19-11-12-20(26)14(2)13-19/h12-14,18-19H,8-11H2,1-7H3,(H,29,34)(H,30,33);2*11-13,17-18H,6-10H2,1-5H3,(H,27,32)(H,28,31).
What are the key properties of 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide)?
5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide) has a molecular weight of 1352.69 g/mol, XLogP of 14.46, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-tert-butylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide;bis(5-[2-[(4-ethylcyclohexyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide) is sourced from PubChem (CID 158013640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).