3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

C37H39F3N6O6S — CID 169233214

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 169233214) has the molecular formula C37H39F3N6O6S and a molecular weight of 752.82 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• PubChem CID: 169233214
• Molecular Formula: C37H39F3N6O6S
• Molecular Weight: 752.82 g/mol
• Exact Mass: 752.26
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC2(C)CC2)NCc2cnc3oc(C(C)C)c(C(F)(F)F)c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C37H39F3N6O6S/c1-20(2)32-30(37(38,39)40)31-33(52-32)42-18-25(43-31)17-41-24(16-36(5)12-13-36)19-51-28-15-27(29-21(3)8-6-9-22(29)4)44-35(45-28)46-53(49,50)26-11-7-10-23(14-26)34(47)48/h6-11,14-15,18,20,24,41H,12-13,16-17,19H2,1-5H3,(H,47,48)(H,44,45,46)/t24-/m1/s1
• InChIKey: NLFOUWRLTLPKJX-XMMPIXPASA-N
• XLogP: 7.67
• TPSA: 169.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.82
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 169233214) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC2(C)CC2)NCc2cnc3oc(C(C)C)c(C(F)(F)F)c3n2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

The InChIKey is NLFOUWRLTLPKJX-XMMPIXPASA-N. The full InChI is InChI=1S/C37H39F3N6O6S/c1-20(2)32-30(37(38,39)40)31-33(52-32)42-18-25(43-31)17-41-24(16-36(5)12-13-36)19-51-28-15-27(29-21(3)8-6-9-22(29)4)44-35(45-28)46-53(49,50)26-11-7-10-23(14-26)34(47)48/h6-11,14-15,18,20,24,41H,12-13,16-17,19H2,1-5H3,(H,47,48)(H,44,45,46)/t24-/m1/s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 752.82 g/mol, XLogP of 7.67, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(1-methylcyclopropyl)-2-[[6-propan-2-yl-7-(trifluoromethyl)furo[2,3-b]pyrazin-2-yl]methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 169233214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).