2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

C27H25F4N5O4S — CID 122685675

IUPAC2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CN(CC1CCNC1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C27H25F4N5O4S/c28-21-5-6-24-19(9-21)10-26(40-24)41(38,39)36(14-17-7-8-32-12-17)15-25(37)33-13-22-11-23(35-16-34-22)18-1-3-20(4-2-18)27(29,30)31/h1-6,9-11,16-17,32H,7-8,12-15H2,(H,33,37)
InChIKeySOTVOCLNCORSEB-UHFFFAOYSA-N
MW591.59 g/mol
LogP3.96
Rot. Bonds9

About 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 122685675) has the molecular formula C27H25F4N5O4S and a molecular weight of 591.59 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
PubChem CID122685675
Molecular FormulaC27H25F4N5O4S
Molecular Weight591.59 g/mol
Exact Mass591.16
IUPAC Name2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
SMILESO=C(CN(CC1CCNC1)S(=O)(=O)c1cc2cc(F)ccc2o1)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C27H25F4N5O4S/c28-21-5-6-24-19(9-21)10-26(40-24)41(38,39)36(14-17-7-8-32-12-17)15-25(37)33-13-22-11-23(35-16-34-22)18-1-3-20(4-2-18)27(29,30)31/h1-6,9-11,16-17,32H,7-8,12-15H2,(H,33,37)
InChIKeySOTVOCLNCORSEB-UHFFFAOYSA-N
XLogP3.96
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (CID 122685675) is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-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-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The canonical SMILES for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is O=C(CN(CC1CCNC1)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-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
The InChIKey is SOTVOCLNCORSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O4S/c28-21-5-6-24-19(9-21)10-26(40-24)41(38,39)36(14-17-7-8-32-12-17)15-25(37)33-13-22-11-23(35-16-34-22)18-1-3-20(4-2-18)27(29,30)31/h1-6,9-11,16-17,32H,7-8,12-15H2,(H,33,37).
What are the key properties of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?
2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 591.59 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-(pyrrolidin-3-ylmethyl)amino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 122685675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).