5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

C31H33ClF2N4O8S2 — CID 167470152

About 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (PubChem CID 167470152) has the molecular formula C31H33ClF2N4O8S2 and a molecular weight of 727.21 g/mol. Its IUPAC name is 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
• PubChem CID: 167470152
• Molecular Formula: C31H33ClF2N4O8S2
• Molecular Weight: 727.21 g/mol
• Exact Mass: 726.14
• IUPAC Name: 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
• SMILES: CC1(C)C[C@H](Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2F)CCN1S(=O)(=O)Cc1ccc(F)c(NC(=O)C2CNC2)c1
• InChI: InChI=1S/C31H33ClF2N4O8S2/c1-31(2)11-18(8-9-38(31)48(44,45)15-16-6-7-20(33)22(10-16)37-29(41)17-12-35-13-17)36-21-5-3-4-19(25(21)34)27-24(32)26(46-14-23(39)40)28(47-27)30(42)43/h3-7,10,17-18,35-36H,8-9,11-15H2,1-2H3,(H,37,41)(H,39,40)(H,42,43)/t18-/m1/s1
• InChIKey: DMZJPZFTEBCUPN-GOSISDBHSA-N
• XLogP: 4.85
• TPSA: 174.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.21
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (CID 167470152) is 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is CC1(C)C[C@H](Nc2cccc(-c3sc(C(=O)O)c(OCC(=O)O)c3Cl)c2F)CCN1S(=O)(=O)Cc1ccc(F)c(NC(=O)C2CNC2)c1.

What is the InChIKey of 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?

The InChIKey is DMZJPZFTEBCUPN-GOSISDBHSA-N. The full InChI is InChI=1S/C31H33ClF2N4O8S2/c1-31(2)11-18(8-9-38(31)48(44,45)15-16-6-7-20(33)22(10-16)37-29(41)17-12-35-13-17)36-21-5-3-4-19(25(21)34)27-24(32)26(46-14-23(39)40)28(47-27)30(42)43/h3-7,10,17-18,35-36H,8-9,11-15H2,1-2H3,(H,37,41)(H,39,40)(H,42,43)/t18-/m1/s1.

What are the key properties of 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?

5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid has a molecular weight of 727.21 g/mol, XLogP of 4.85, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(4R)-1-[[3-(azetidine-3-carbonylamino)-4-fluorophenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]-2-fluorophenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 167470152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).