2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide

C23H26ClFN4O3 — CID 66899398

IUPAC2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide
SMILESCn1ccc(NC(=O)C(CC2CCCCC2)N2CC(Oc3c(F)cccc3Cl)=CC2=O)n1
InChIInChI=1S/C23H26ClFN4O3/c1-28-11-10-20(27-28)26-23(31)19(12-15-6-3-2-4-7-15)29-14-16(13-21(29)30)32-22-17(24)8-5-9-18(22)25/h5,8-11,13,15,19H,2-4,6-7,12,14H2,1H3,(H,26,27,31)
InChIKeyWYGREPRNUYWKLA-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.30
Rot. Bonds7

About 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide

2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide (PubChem CID 66899398) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide
PubChem CID66899398
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide
SMILESCn1ccc(NC(=O)C(CC2CCCCC2)N2CC(Oc3c(F)cccc3Cl)=CC2=O)n1
InChIInChI=1S/C23H26ClFN4O3/c1-28-11-10-20(27-28)26-23(31)19(12-15-6-3-2-4-7-15)29-14-16(13-21(29)30)32-22-17(24)8-5-9-18(22)25/h5,8-11,13,15,19H,2-4,6-7,12,14H2,1H3,(H,26,27,31)
InChIKeyWYGREPRNUYWKLA-UHFFFAOYSA-N
XLogP4.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-pyrazin-2-ylpropanamide;hydrochloride
CID 67503774
3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 66898726
2-[3-(3-chloro-2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide;hydrochloride
CID 66899580
methyl 3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894200
methyl (2S)-3-cyclohexyl-2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 66894199
(2S)-2-[3-(2,3-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methyl-N-(1-methylpyrazol-3-yl)pentanamide;hydrochloride
CID 67504757
2-[3-(3-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 66899118
3-cyclohexyl-2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-N-(1-propylpyrazol-3-yl)propanamide
CID 67504582
2-[3-(2,6-difluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-3-(oxan-2-yl)propanamide
CID 66899399
2-[3-(2-chloro-3-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclopentyl-N-[1-(2,3-dihydroxypropyl)pyrazol-3-yl]propanamide
CID 66899999
2-(4-chloro-2-oxo-3H-indol-1-yl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide
CID 67773813
(2S)-2-[3-(2-butylphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 66899900

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide?
The IUPAC name of 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide (CID 66899398) is 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide.
What is the SMILES notation for 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide?
The canonical SMILES for 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide is Cn1ccc(NC(=O)C(CC2CCCCC2)N2CC(Oc3c(F)cccc3Cl)=CC2=O)n1.
What is the InChIKey of 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide?
The InChIKey is WYGREPRNUYWKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-28-11-10-20(27-28)26-23(31)19(12-15-6-3-2-4-7-15)29-14-16(13-21(29)30)32-22-17(24)8-5-9-18(22)25/h5,8-11,13,15,19H,2-4,6-7,12,14H2,1H3,(H,26,27,31).
What are the key properties of 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide?
2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide has a molecular weight of 460.94 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-6-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-3-cyclohexyl-N-(1-methylpyrazol-3-yl)propanamide is sourced from PubChem (CID 66899398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).