2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

C27H20F4N6O4S — CID 122685925

IUPAC2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CN(Cc1cnccn1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C27H20F4N6O4S/c28-20-5-6-24-18(9-20)10-26(41-24)42(39,40)37(14-22-12-32-7-8-33-22)15-25(38)34-13-21-11-23(36-16-35-21)17-1-3-19(4-2-17)27(29,30)31/h1-12,16H,13-15H2,(H,34,38)
InChIKeyIIORRDVXOXRQHS-UHFFFAOYSA-N
MW600.55 g/mol
LogP4.34
Rot. Bonds9

About 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 122685925) has the molecular formula C27H20F4N6O4S and a molecular weight of 600.55 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
PubChem CID122685925
Molecular FormulaC27H20F4N6O4S
Molecular Weight600.55 g/mol
Exact Mass600.12
IUPAC Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CN(Cc1cnccn1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C27H20F4N6O4S/c28-20-5-6-24-18(9-20)10-26(41-24)42(39,40)37(14-22-12-32-7-8-33-22)15-25(38)34-13-21-11-23(36-16-35-21)17-1-3-19(4-2-17)27(29,30)31/h1-12,16H,13-15H2,(H,34,38)
InChIKeyIIORRDVXOXRQHS-UHFFFAOYSA-N
XLogP4.34
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (CID 122685925) is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is O=C(CN(Cc1cnccn1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1.
What is the InChIKey of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is IIORRDVXOXRQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O4S/c28-20-5-6-24-18(9-20)10-26(41-24)42(39,40)37(14-22-12-32-7-8-33-22)15-25(38)34-13-21-11-23(36-16-35-21)17-1-3-19(4-2-17)27(29,30)31/h1-12,16H,13-15H2,(H,34,38).
What are the key properties of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 600.55 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrazin-2-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 122685925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).