6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid

C33H35Cl2FN2O6S — CID 123473143

About 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid

6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 123473143) has the molecular formula C33H35Cl2FN2O6S and a molecular weight of 677.62 g/mol. Its IUPAC name is 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid
• PubChem CID: 123473143
• Molecular Formula: C33H35Cl2FN2O6S
• Molecular Weight: 677.62 g/mol
• Exact Mass: 676.16
• IUPAC Name: 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid
• SMILES: CC1(Cc2ccc(C(=O)O)cn2)OC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O
• InChI: InChI=1S/C33H35Cl2FN2O6S/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-28(20-11-13-25(35)26(36)15-20)29(21-6-5-7-23(34)14-21)44-33(4,31(38)41)16-24-12-10-22(17-37-24)30(39)40/h5-7,10-15,17,19,27-29H,8-9,16,18H2,1-4H3,(H,39,40)
• InChIKey: ILRYIEMVGUAAAV-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.62
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid (CID 123473143) is 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid is CC1(Cc2ccc(C(=O)O)cn2)OC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O.

What is the InChIKey of 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid?

The InChIKey is ILRYIEMVGUAAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2FN2O6S/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-28(20-11-13-25(35)26(36)15-20)29(21-6-5-7-23(34)14-21)44-33(4,31(38)41)16-24-12-10-22(17-37-24)30(39)40/h5-7,10-15,17,19,27-29H,8-9,16,18H2,1-4H3,(H,39,40).

What are the key properties of 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid?

6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 677.62 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123473143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).