[3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

C21H18ClF3N4O2 — CID 118167571

IUPAC[3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)N2CC(C)(O)C2)n(-c2cnccn2)c1C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O2/c1-12-16(13-3-5-14(22)6-4-13)17(19(30)28-10-20(2,31)11-28)29(18(12)21(23,24)25)15-9-26-7-8-27-15/h3-9,31H,10-11H2,1-2H3
InChIKeyVSQDYMZZKJITCG-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.12
Rot. Bonds3

About [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone

[3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (PubChem CID 118167571) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
PubChem CID118167571
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name[3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone
SMILESCc1c(-c2ccc(Cl)cc2)c(C(=O)N2CC(C)(O)C2)n(-c2cnccn2)c1C(F)(F)F
InChIInChI=1S/C21H18ClF3N4O2/c1-12-16(13-3-5-14(22)6-4-13)17(19(30)28-10-20(2,31)11-28)29(18(12)21(23,24)25)15-9-26-7-8-27-15/h3-9,31H,10-11H2,1-2H3
InChIKeyVSQDYMZZKJITCG-UHFFFAOYSA-N
XLogP4.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone (CID 118167571) is [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is Cc1c(-c2ccc(Cl)cc2)c(C(=O)N2CC(C)(O)C2)n(-c2cnccn2)c1C(F)(F)F.
What is the InChIKey of [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
The InChIKey is VSQDYMZZKJITCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-12-16(13-3-5-14(22)6-4-13)17(19(30)28-10-20(2,31)11-28)29(18(12)21(23,24)25)15-9-26-7-8-27-15/h3-9,31H,10-11H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone?
[3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone has a molecular weight of 450.85 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-methyl-1-pyrazin-2-yl-5-(trifluoromethyl)pyrrol-2-yl]-(3-hydroxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 118167571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).