N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide

C20H20ClFN2O2 — CID 156897934

IUPACN-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide
SMILESCn1ccc(C2CC3CC(=O)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O2/c1-24-5-4-16(13-6-11-8-15(25)9-12(11)7-13)19(24)20(26)23-14-2-3-18(22)17(21)10-14/h2-5,10-13H,6-9H2,1H3,(H,23,26)
InChIKeyJJKSTJYHWZYODR-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.54
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide

N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide (PubChem CID 156897934) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide
PubChem CID156897934
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide
SMILESCn1ccc(C2CC3CC(=O)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O2/c1-24-5-4-16(13-6-11-8-15(25)9-12(11)7-13)19(24)20(26)23-14-2-3-18(22)17(21)10-14/h2-5,10-13H,6-9H2,1H3,(H,23,26)
InChIKeyJJKSTJYHWZYODR-UHFFFAOYSA-N
XLogP4.54
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide
CID 156897898
5-chloro-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrrole-2-carboxamide
CID 156897943
N-(3-chloro-4-fluorophenyl)-5-(5-fluoro-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 156897786
N-(3-chloro-4-fluorophenyl)-5-(5-hydroxy-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 166825988
N-(3-chloro-4-fluorophenyl)-3-methyl-5-(5-sulfamoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide
CID 170262080
5-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897763
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
(3R)-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 7357016
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 156897857
N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluoro-1H-pyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 156897760
N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[1-hydroxy-3-(1-methylimidazol-2-yl)cyclobutyl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 170256967
N-(3-chloro-4-fluorophenyl)-5-[5-(4-fluoro-3-iodo-1-methylpyrazol-5-yl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
CID 167524032

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide (CID 156897934) is N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide is Cn1ccc(C2CC3CC(=O)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide?
The InChIKey is JJKSTJYHWZYODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-24-5-4-16(13-6-11-8-15(25)9-12(11)7-13)19(24)20(26)23-14-2-3-18(22)17(21)10-14/h2-5,10-13H,6-9H2,1H3,(H,23,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide has a molecular weight of 374.84 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 156897934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).