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

C29H28F5N9O5S — CID 153347643

About 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 153347643) has the molecular formula C29H28F5N9O5S and a molecular weight of 709.66 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 153347643
• Molecular Formula: C29H28F5N9O5S
• Molecular Weight: 709.66 g/mol
• Exact Mass: 709.19
• IUPAC Name: 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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(C)(=O)=O)c5)n4)CC3)cn2)cn1
• InChI: InChI=1S/C29H28F5N9O5S/c1-47-27-39-9-17(10-40-27)22-13-37-24(14-36-22)43(28(44)48-15-23(30)31)19-5-3-18(4-6-19)41-26-38-12-21(29(32,33)34)25(42-26)16-7-20(11-35-8-16)49(2,45)46/h7-14,18-19,23H,3-6,15H2,1-2H3,(H,38,41,42)
• InChIKey: NJOCDOZOSRUYQL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 175.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.66
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
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-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 153347643) is 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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(C)(=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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is NJOCDOZOSRUYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N9O5S/c1-47-27-39-9-17(10-40-27)22-13-37-24(14-36-22)43(28(44)48-15-23(30)31)19-5-3-18(4-6-19)41-26-38-12-21(29(32,33)34)25(42-26)16-7-20(11-35-8-16)49(2,45)46/h7-14,18-19,23H,3-6,15H2,1-2H3,(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-methylsulfonyl-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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 709.66 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 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-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 153347643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).