2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide

C28H31F3N10O4S — CID 164612181

IUPAC2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCCOCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1
InChIInChI=1S/C28H31F3N10O4S/c1-3-45-16-25(42)41(24-14-34-23(13-35-24)18-10-37-40(2)15-18)20-6-4-19(5-7-20)38-27-36-12-22(28(29,30)31)26(39-27)17-8-21(11-33-9-17)46(32,43)44/h8-15,19-20H,3-7,16H2,1-2H3,(H2,32,43,44)(H,36,38,39)
InChIKeyGPWYZLRMZIKUQV-UHFFFAOYSA-N
MW660.68 g/mol
LogP3.19
Rot. Bonds10

About 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide

2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 164612181) has the molecular formula C28H31F3N10O4S and a molecular weight of 660.68 g/mol. Its IUPAC name is 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID164612181
Molecular FormulaC28H31F3N10O4S
Molecular Weight660.68 g/mol
Exact Mass660.22
IUPAC Name2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCCOCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1
InChIInChI=1S/C28H31F3N10O4S/c1-3-45-16-25(42)41(24-14-34-23(13-35-24)18-10-37-40(2)15-18)20-6-4-19(5-7-20)38-27-36-12-22(28(29,30)31)26(39-27)17-8-21(11-33-9-17)46(32,43)44/h8-15,19-20H,3-7,16H2,1-2H3,(H2,32,43,44)(H,36,38,39)
InChIKeyGPWYZLRMZIKUQV-UHFFFAOYSA-N
XLogP3.19
TPSA184.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 164612181) is 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide is CCOCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1.
What is the InChIKey of 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is GPWYZLRMZIKUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N10O4S/c1-3-45-16-25(42)41(24-14-34-23(13-35-24)18-10-37-40(2)15-18)20-6-4-19(5-7-20)38-27-36-12-22(28(29,30)31)26(39-27)17-8-21(11-33-9-17)46(32,43)44/h8-15,19-20H,3-7,16H2,1-2H3,(H2,32,43,44)(H,36,38,39).
What are the key properties of 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 660.68 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 164612181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).