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

C20H21Cl2FN2O2 — CID 156897943

IUPAC5-chloro-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(Cl)cc(C2CC3CC(O)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H21Cl2FN2O2/c1-25-18(22)9-15(12-4-10-6-14(26)7-11(10)5-12)19(25)20(27)24-13-2-3-17(23)16(21)8-13/h2-3,8-12,14,26H,4-7H2,1H3,(H,24,27)
InChIKeyVATFKPFWMVYVLL-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.99
Rot. Bonds3

About 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

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 (PubChem CID 156897943) has the molecular formula C20H21Cl2FN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrrole-2-carboxamide
PubChem CID156897943
Molecular FormulaC20H21Cl2FN2O2
Molecular Weight411.30 g/mol
Exact Mass410.10
IUPAC Name5-chloro-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrrole-2-carboxamide
SMILESCn1c(Cl)cc(C2CC3CC(O)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H21Cl2FN2O2/c1-25-18(22)9-15(12-4-10-6-14(26)7-11(10)5-12)19(25)20(27)24-13-2-3-17(23)16(21)8-13/h2-3,8-12,14,26H,4-7H2,1H3,(H,24,27)
InChIKeyVATFKPFWMVYVLL-UHFFFAOYSA-N
XLogP4.99
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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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
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
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
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
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
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
5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897835
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
N-(3-chloro-4-fluorophenyl)-3-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]propanamide
CID 91834437
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
ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate
CID 154685483
5-amino-3-[5-(azetidin-1-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 166593095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(Cl)cc(C2CC3CC(O)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is VATFKPFWMVYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O2/c1-25-18(22)9-15(12-4-10-6-14(26)7-11(10)5-12)19(25)20(27)24-13-2-3-17(23)16(21)8-13/h2-3,8-12,14,26H,4-7H2,1H3,(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 411.30 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156897943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).