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

C28H29FN4O5S — CID 122686128

IUPAC(2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1cncc(COc2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)c1
InChIInChI=1S/C28H29FN4O5S/c1-32(2)23-11-20(15-30-17-23)18-37-24-6-3-5-19(12-24)16-31-28(34)25-7-4-10-33(25)39(35,36)27-14-21-13-22(29)8-9-26(21)38-27/h3,5-6,8-9,11-15,17,25H,4,7,10,16,18H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyFIDKPFSEWZXCIS-VWLOTQADSA-N
MW552.63 g/mol
LogP4.08
Rot. Bonds9

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

(2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122686128) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is (2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID122686128
Molecular FormulaC28H29FN4O5S
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC Name(2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1cncc(COc2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)c1
InChIInChI=1S/C28H29FN4O5S/c1-32(2)23-11-20(15-30-17-23)18-37-24-6-3-5-19(12-24)16-31-28(34)25-7-4-10-33(25)39(35,36)27-14-21-13-22(29)8-9-26(21)38-27/h3,5-6,8-9,11-15,17,25H,4,7,10,16,18H2,1-2H3,(H,31,34)/t25-/m0/s1
InChIKeyFIDKPFSEWZXCIS-VWLOTQADSA-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 (2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122686128) is (2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is CN(C)c1cncc(COc2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)c1.
What is the InChIKey of (2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is FIDKPFSEWZXCIS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-32(2)23-11-20(15-30-17-23)18-37-24-6-3-5-19(12-24)16-31-28(34)25-7-4-10-33(25)39(35,36)27-14-21-13-22(29)8-9-26(21)38-27/h3,5-6,8-9,11-15,17,25H,4,7,10,16,18H2,1-2H3,(H,31,34)/t25-/m0/s1.
What are the key properties of (2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[3-[[5-(dimethylamino)-3-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 (2S)-N-[[3-[[5-(dimethylamino)-3-pyridinyl]methoxy]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).