4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

C23H29ClFN3O3 — CID 55840494

IUPAC4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)NCC(c2c(F)cccc2Cl)N2CCOC(C)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C23H29ClFN3O3/c1-5-16-20(15(4)29)14(3)27-22(16)23(30)26-11-19(28-9-10-31-13(2)12-28)21-17(24)7-6-8-18(21)25/h6-8,13,19,27H,5,9-12H2,1-4H3,(H,26,30)
InChIKeyATLWMPSDTHDHMY-UHFFFAOYSA-N
MW449.95 g/mol
LogP4.07
Rot. Bonds7

About 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 55840494) has the molecular formula C23H29ClFN3O3 and a molecular weight of 449.95 g/mol. Its IUPAC name is 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID55840494
Molecular FormulaC23H29ClFN3O3
Molecular Weight449.95 g/mol
Exact Mass449.19
IUPAC Name4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)NCC(c2c(F)cccc2Cl)N2CCOC(C)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C23H29ClFN3O3/c1-5-16-20(15(4)29)14(3)27-22(16)23(30)26-11-19(28-9-10-31-13(2)12-28)21-17(24)7-6-8-18(21)25/h6-8,13,19,27H,5,9-12H2,1-4H3,(H,26,30)
InChIKeyATLWMPSDTHDHMY-UHFFFAOYSA-N
XLogP4.07
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
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CID 51080950
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 154750278
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-5-methylsulfonylfuran-2-carboxamide
CID 86944324
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86990626
4-chloro-N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-1-methylpyrrole-2-carboxamide
CID 52501681
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60513372
(2S)-2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3,3-dimethylbutanamide
CID 119849378
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-4-(methylamino)butanamide
CID 119849366

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (CID 55840494) is 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)NCC(c2c(F)cccc2Cl)N2CCOC(C)C2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is ATLWMPSDTHDHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O3/c1-5-16-20(15(4)29)14(3)27-22(16)23(30)26-11-19(28-9-10-31-13(2)12-28)21-17(24)7-6-8-18(21)25/h6-8,13,19,27H,5,9-12H2,1-4H3,(H,26,30).
What are the key properties of 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 449.95 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55840494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).