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

C27H29F3N10O4S — CID 164617550

IUPAC2-methoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCOCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1
InChIInChI=1S/C27H29F3N10O4S/c1-39-14-17(9-36-39)22-12-34-23(13-33-22)40(24(41)15-44-2)19-5-3-18(4-6-19)37-26-35-11-21(27(28,29)30)25(38-26)16-7-20(10-32-8-16)45(31,42)43/h7-14,18-19H,3-6,15H2,1-2H3,(H2,31,42,43)(H,35,37,38)
InChIKeyRJZOIYOONNXBJC-UHFFFAOYSA-N
MW646.66 g/mol
LogP2.80
Rot. Bonds9

About 2-methoxy-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-methoxy-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 164617550) has the molecular formula C27H29F3N10O4S and a molecular weight of 646.66 g/mol. Its IUPAC name is 2-methoxy-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-methoxy-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 CID164617550
Molecular FormulaC27H29F3N10O4S
Molecular Weight646.66 g/mol
Exact Mass646.20
IUPAC Name2-methoxy-N-[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCOCC(=O)N(c1cnc(-c2cnn(C)c2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1
InChIInChI=1S/C27H29F3N10O4S/c1-39-14-17(9-36-39)22-12-34-23(13-33-22)40(24(41)15-44-2)19-5-3-18(4-6-19)37-26-35-11-21(27(28,29)30)25(38-26)16-7-20(10-32-8-16)45(31,42)43/h7-14,18-19H,3-6,15H2,1-2H3,(H2,31,42,43)(H,35,37,38)
InChIKeyRJZOIYOONNXBJC-UHFFFAOYSA-N
XLogP2.80
TPSA184.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-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-methoxy-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 164617550) is 2-methoxy-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-methoxy-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-methoxy-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 COCC(=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-methoxy-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 RJZOIYOONNXBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N10O4S/c1-39-14-17(9-36-39)22-12-34-23(13-33-22)40(24(41)15-44-2)19-5-3-18(4-6-19)37-26-35-11-21(27(28,29)30)25(38-26)16-7-20(10-32-8-16)45(31,42)43/h7-14,18-19H,3-6,15H2,1-2H3,(H2,31,42,43)(H,35,37,38).
What are the key properties of 2-methoxy-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-methoxy-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 646.66 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-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 164617550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).