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

C29H31F3N10O4S — CID 164624583

IUPACN-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)N(c1cnc(-c2cnc(OC)nc2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1
InChIInChI=1S/C29H31F3N10O4S/c1-3-4-25(43)42(24-16-35-23(15-36-24)18-11-38-28(46-2)39-12-18)20-7-5-19(6-8-20)40-27-37-14-22(29(30,31)32)26(41-27)17-9-21(13-34-10-17)47(33,44)45/h9-16,19-20H,3-8H2,1-2H3,(H2,33,44,45)(H,37,40,41)
InChIKeyXBMXUAFJEJPFIL-UHFFFAOYSA-N
MW672.69 g/mol
LogP4.02
Rot. Bonds10

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

N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (PubChem CID 164624583) has the molecular formula C29H31F3N10O4S and a molecular weight of 672.69 g/mol. Its IUPAC name is N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

Molecular Properties

Compound NameN-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
PubChem CID164624583
Molecular FormulaC29H31F3N10O4S
Molecular Weight672.69 g/mol
Exact Mass672.22
IUPAC NameN-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
SMILESCCCC(=O)N(c1cnc(-c2cnc(OC)nc2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1
InChIInChI=1S/C29H31F3N10O4S/c1-3-4-25(43)42(24-16-35-23(15-36-24)18-11-38-28(46-2)39-12-18)20-7-5-19(6-8-20)40-27-37-14-22(29(30,31)32)26(41-27)17-9-21(13-34-10-17)47(33,44)45/h9-16,19-20H,3-8H2,1-2H3,(H2,33,44,45)(H,37,40,41)
InChIKeyXBMXUAFJEJPFIL-UHFFFAOYSA-N
XLogP4.02
TPSA191.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The IUPAC name of N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (CID 164624583) is N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.
What is the SMILES notation for N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The canonical SMILES for N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is CCCC(=O)N(c1cnc(-c2cnc(OC)nc2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1.
What is the InChIKey of N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
The InChIKey is XBMXUAFJEJPFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N10O4S/c1-3-4-25(43)42(24-16-35-23(15-36-24)18-11-38-28(46-2)39-12-18)20-7-5-19(6-8-20)40-27-37-14-22(29(30,31)32)26(41-27)17-9-21(13-34-10-17)47(33,44)45/h9-16,19-20H,3-8H2,1-2H3,(H2,33,44,45)(H,37,40,41).
What are the key properties of N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?
N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide has a molecular weight of 672.69 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 164624583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).