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

C30H29F5N8O5S — CID 156631481

IUPAC2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)nc2)cn1
InChIInChI=1S/C30H29F5N8O5S/c1-47-28-39-12-19(13-40-28)17-3-8-25(37-11-17)43(29(44)48-16-24(31)32)21-6-4-20(5-7-21)41-27-38-15-23(30(33,34)35)26(42-27)18-9-22(14-36-10-18)49(2,45)46/h3,8-15,20-21,24H,4-7,16H2,1-2H3,(H,38,41,42)
InChIKeyUREFYMOMSUQDAP-UHFFFAOYSA-N
MW708.67 g/mol
LogP5.45
Rot. Bonds10

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

2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 156631481) has the molecular formula C30H29F5N8O5S and a molecular weight of 708.67 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID156631481
Molecular FormulaC30H29F5N8O5S
Molecular Weight708.67 g/mol
Exact Mass708.19
IUPAC Name2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)nc2)cn1
InChIInChI=1S/C30H29F5N8O5S/c1-47-28-39-12-19(13-40-28)17-3-8-25(37-11-17)43(29(44)48-16-24(31)32)21-6-4-20(5-7-21)41-27-38-15-23(30(33,34)35)26(42-27)18-9-22(14-36-10-18)49(2,45)46/h3,8-15,20-21,24H,4-7,16H2,1-2H3,(H,38,41,42)
InChIKeyUREFYMOMSUQDAP-UHFFFAOYSA-N
XLogP5.45
TPSA162.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Related Compounds

2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 156631482
N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
CID 139534926
3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 164612303
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
(1-aminocyclopropyl)methyl 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 156631497
4,4-difluoro-N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
CID 139534907
1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(1-phenylethyl)urea;1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 139534915
N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide
CID 166857166
3-benzyl-1-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 139534891
2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine
CID 177290615
benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate
CID 162484701
1-[4-[[5-tert-butyl-4-(2-propan-2-yl-2H-pyrrol-5-yl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-3-[(1-methylcyclopropyl)methyl]urea
CID 162485121

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-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)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 156631481) is 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-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)-2-pyridinyl]-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)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ncc(-c2ccc(N(C(=O)OCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)nc2)cn1.
What is the InChIKey of 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is UREFYMOMSUQDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N8O5S/c1-47-28-39-12-19(13-40-28)17-3-8-25(37-11-17)43(29(44)48-16-24(31)32)21-6-4-20(5-7-21)41-27-38-15-23(30(33,34)35)26(42-27)18-9-22(14-36-10-18)49(2,45)46/h3,8-15,20-21,24H,4-7,16H2,1-2H3,(H,38,41,42).
What are the key properties of 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?
2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 708.67 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 156631481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).