(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide

C26H28ClN3O4S — CID 10414105

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide
SMILESCOc1cccc(-c2cnc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)cn2)c1
InChIInChI=1S/C26H28ClN3O4S/c1-34-20-9-5-8-19(13-20)23-15-29-25(16-28-23)30-26(31)21(12-17-6-3-4-7-17)18-10-11-24(22(27)14-18)35(2,32)33/h5,8-11,13-17,21H,3-4,6-7,12H2,1-2H3,(H,29,30,31)/t21-/m1/s1
InChIKeyUFLKYRRQTWHLFP-OAQYLSRUSA-N
MW514.05 g/mol
LogP5.51
Rot. Bonds8

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide (PubChem CID 10414105) has the molecular formula C26H28ClN3O4S and a molecular weight of 514.05 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide
PubChem CID10414105
Molecular FormulaC26H28ClN3O4S
Molecular Weight514.05 g/mol
Exact Mass513.15
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide
SMILESCOc1cccc(-c2cnc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)cn2)c1
InChIInChI=1S/C26H28ClN3O4S/c1-34-20-9-5-8-19(13-20)23-15-29-25(16-28-23)30-26(31)21(12-17-6-3-4-7-17)18-10-11-24(22(27)14-18)35(2,32)33/h5,8-11,13-17,21H,3-4,6-7,12H2,1-2H3,(H,29,30,31)/t21-/m1/s1
InChIKeyUFLKYRRQTWHLFP-OAQYLSRUSA-N
XLogP5.51
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide (CID 10414105) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide is COc1cccc(-c2cnc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)cn2)c1.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide?
The InChIKey is UFLKYRRQTWHLFP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28ClN3O4S/c1-34-20-9-5-8-19(13-20)23-15-29-25(16-28-23)30-26(31)21(12-17-6-3-4-7-17)18-10-11-24(22(27)14-18)35(2,32)33/h5,8-11,13-17,21H,3-4,6-7,12H2,1-2H3,(H,29,30,31)/t21-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide has a molecular weight of 514.05 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(3-methoxyphenyl)pyrazin-2-yl]propanamide is sourced from PubChem (CID 10414105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).