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

C29H29F5N10O4S — CID 164612303

IUPAC3-(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
SMILESCOc1ncc(-c2ccc(N(C(=O)NCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)nc2)cn1
InChIInChI=1S/C29H29F5N10O4S/c1-48-27-39-11-18(12-40-27)16-2-7-24(37-10-16)44(28(45)41-15-23(30)31)20-5-3-19(4-6-20)42-26-38-14-22(29(32,33)34)25(43-26)17-8-21(13-36-9-17)49(35,46)47/h2,7-14,19-20,23H,3-6,15H2,1H3,(H,41,45)(H2,35,46,47)(H,38,42,43)
InChIKeyAFCSWYITAWGURY-UHFFFAOYSA-N
MW708.67 g/mol
LogP4.27
Rot. Bonds10

About 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

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 (PubChem CID 164612303) has the molecular formula C29H29F5N10O4S and a molecular weight of 708.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID164612303
Molecular FormulaC29H29F5N10O4S
Molecular Weight708.67 g/mol
Exact Mass708.20
IUPAC Name3-(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
SMILESCOc1ncc(-c2ccc(N(C(=O)NCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)nc2)cn1
InChIInChI=1S/C29H29F5N10O4S/c1-48-27-39-11-18(12-40-27)16-2-7-24(37-10-16)44(28(45)41-15-23(30)31)20-5-3-19(4-6-20)42-26-38-14-22(29(32,33)34)25(43-26)17-8-21(13-36-9-17)49(35,46)47/h2,7-14,19-20,23H,3-6,15H2,1H3,(H,41,45)(H2,35,46,47)(H,38,42,43)
InChIKeyAFCSWYITAWGURY-UHFFFAOYSA-N
XLogP4.27
TPSA191.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.67
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(-c2ccc(N(C(=O)NCC(F)F)C3CCC(Nc4ncc(C(F)(F)F)c(-c5cncc(S(N)(=O)=O)c5)n4)CC3)nc2)cn1.
What is the InChIKey of 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?
The InChIKey is AFCSWYITAWGURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N10O4S/c1-48-27-39-11-18(12-40-27)16-2-7-24(37-10-16)44(28(45)41-15-23(30)31)20-5-3-19(4-6-20)42-26-38-14-22(29(32,33)34)25(43-26)17-8-21(13-36-9-17)49(35,46)47/h2,7-14,19-20,23H,3-6,15H2,1H3,(H,41,45)(H2,35,46,47)(H,38,42,43).
What are the key properties of 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?
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 has a molecular weight of 708.67 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164612303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).