3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide

C19H21ClFN3O3 — CID 170735402

IUPAC3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
SMILESCNC(=O)c1[nH]c(C(=O)NC2CCC2)cc1O[C@@H](C)c1ccc(Cl)cc1F
InChIInChI=1S/C19H21ClFN3O3/c1-10(13-7-6-11(20)8-14(13)21)27-16-9-15(24-17(16)19(26)22-2)18(25)23-12-4-3-5-12/h6-10,12,24H,3-5H2,1-2H3,(H,22,26)(H,23,25)/t10-/m0/s1
InChIKeyZEUIAGPBJIKUQY-JTQLQIEISA-N
MW393.85 g/mol
LogP3.59
Rot. Bonds6

About 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide

3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 170735402) has the molecular formula C19H21ClFN3O3 and a molecular weight of 393.85 g/mol. Its IUPAC name is 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID170735402
Molecular FormulaC19H21ClFN3O3
Molecular Weight393.85 g/mol
Exact Mass393.13
IUPAC Name3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
SMILESCNC(=O)c1[nH]c(C(=O)NC2CCC2)cc1O[C@@H](C)c1ccc(Cl)cc1F
InChIInChI=1S/C19H21ClFN3O3/c1-10(13-7-6-11(20)8-14(13)21)27-16-9-15(24-17(16)19(26)22-2)18(25)23-12-4-3-5-12/h6-10,12,24H,3-5H2,1-2H3,(H,22,26)(H,23,25)/t10-/m0/s1
InChIKeyZEUIAGPBJIKUQY-JTQLQIEISA-N
XLogP3.59
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735620
5-N-(4-hydroxycyclohexyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 174178510
3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide
CID 170735432
2-N-methyl-5-N-(oxetan-3-yl)-3-(1-phenylethoxy)-1H-pyrrole-2,5-dicarboxamide
CID 170735550
5-N-[(1S,3S)-3-hydroxycyclopentyl]-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735592
5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen
CID 170735779
3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735513
ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735399
4-chloro-N-cycloheptyl-2-fluorobenzamide
CID 26002204
2-(4-chloro-2-methylphenoxy)-N-cycloheptylpropanamide
CID 2932831
2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-cyclopentylpropanamide
CID 78933522
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide (CID 170735402) is 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide is CNC(=O)c1[nH]c(C(=O)NC2CCC2)cc1O[C@@H](C)c1ccc(Cl)cc1F.
What is the InChIKey of 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is ZEUIAGPBJIKUQY-JTQLQIEISA-N. The full InChI is InChI=1S/C19H21ClFN3O3/c1-10(13-7-6-11(20)8-14(13)21)27-16-9-15(24-17(16)19(26)22-2)18(25)23-12-4-3-5-12/h6-10,12,24H,3-5H2,1-2H3,(H,22,26)(H,23,25)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide?
3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 393.85 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 170735402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).