2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C28H27F5N10O5S — CID 164612109

About 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 164612109) has the molecular formula C28H27F5N10O5S and a molecular weight of 710.65 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 164612109
• Molecular Formula: C28H27F5N10O5S
• Molecular Weight: 710.65 g/mol
• Exact Mass: 710.18
• IUPAC Name: 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: COc1ncc(-c2cnc(N(C(=O)OCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1
• InChI: InChI=1S/C28H27F5N10O5S/c1-47-26-39-8-16(9-40-26)21-12-37-23(13-36-21)43(27(44)48-14-22(29)30)18-4-2-17(3-5-18)41-25-38-11-20(28(31,32)33)24(42-25)15-6-19(10-35-7-15)49(34,45)46/h6-13,17-18,22H,2-5,14H2,1H3,(H2,34,45,46)(H,38,41,42)
• InChIKey: HBYWIJUFEWGREA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 201.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 164612109) is 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ncc(-c2cnc(N(C(=O)OCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)cn2)cn1.

What is the InChIKey of 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is HBYWIJUFEWGREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N10O5S/c1-47-26-39-8-16(9-40-26)21-12-37-23(13-36-21)43(27(44)48-14-22(29)30)18-4-2-17(3-5-18)41-25-38-11-20(28(31,32)33)24(42-25)15-6-19(10-35-7-15)49(34,45)46/h6-13,17-18,22H,2-5,14H2,1H3,(H2,34,45,46)(H,38,41,42).

What are the key properties of 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 710.65 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 164612109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).