N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

C28H29FN4O5S — CID 122696004

IUPACN-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1cc(COc2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1
InChIInChI=1S/C28H29FN4O5S/c1-32(2)26-14-20(10-11-30-26)18-37-23-6-3-5-19(13-23)17-31-28(34)24-7-4-12-33(24)39(35,36)27-16-21-15-22(29)8-9-25(21)38-27/h3,5-6,8-11,13-16,24H,4,7,12,17-18H2,1-2H3,(H,31,34)
InChIKeyIDQDMRXGHFMSNR-UHFFFAOYSA-N
MW552.63 g/mol
LogP4.08
Rot. Bonds9

About N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide

N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122696004) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID122696004
Molecular FormulaC28H29FN4O5S
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC NameN-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1cc(COc2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1
InChIInChI=1S/C28H29FN4O5S/c1-32(2)26-14-20(10-11-30-26)18-37-23-6-3-5-19(13-23)17-31-28(34)24-7-4-12-33(24)39(35,36)27-16-21-15-22(29)8-9-25(21)38-27/h3,5-6,8-11,13-16,24H,4,7,12,17-18H2,1-2H3,(H,31,34)
InChIKeyIDQDMRXGHFMSNR-UHFFFAOYSA-N
XLogP4.08
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122696004) is N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is CN(C)c1cc(COc2cccc(CNC(=O)C3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1.
What is the InChIKey of N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is IDQDMRXGHFMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-32(2)26-14-20(10-11-30-26)18-37-23-6-3-5-19(13-23)17-31-28(34)24-7-4-12-33(24)39(35,36)27-16-21-15-22(29)8-9-25(21)38-27/h3,5-6,8-11,13-16,24H,4,7,12,17-18H2,1-2H3,(H,31,34).
What are the key properties of N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-(dimethylamino)-4-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122696004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).