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

C27H27FN4O4S — CID 122686102

IUPAC(2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1cc(-c2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1
InChIInChI=1S/C27H27FN4O4S/c1-31(2)25-15-20(10-11-29-25)19-6-3-5-18(13-19)17-30-27(33)23-7-4-12-32(23)37(34,35)26-16-21-14-22(28)8-9-24(21)36-26/h3,5-6,8-11,13-16,23H,4,7,12,17H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyXGKZIJNRBYLGFT-QHCPKHFHSA-N
MW522.60 g/mol
LogP4.17
Rot. Bonds7

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

(2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 122686102) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID122686102
Molecular FormulaC27H27FN4O4S
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name(2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1cc(-c2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1
InChIInChI=1S/C27H27FN4O4S/c1-31(2)25-15-20(10-11-29-25)19-6-3-5-18(13-19)17-30-27(33)23-7-4-12-32(23)37(34,35)26-16-21-14-22(28)8-9-24(21)36-26/h3,5-6,8-11,13-16,23H,4,7,12,17H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyXGKZIJNRBYLGFT-QHCPKHFHSA-N
XLogP4.17
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 122686102) is (2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is CN(C)c1cc(-c2cccc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc4cc(F)ccc4o3)c2)ccn1.
What is the InChIKey of (2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is XGKZIJNRBYLGFT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-31(2)25-15-20(10-11-29-25)19-6-3-5-18(13-19)17-30-27(33)23-7-4-12-32(23)37(34,35)26-16-21-14-22(28)8-9-24(21)36-26/h3,5-6,8-11,13-16,23H,4,7,12,17H2,1-2H3,(H,30,33)/t23-/m0/s1.
What are the key properties of (2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-[2-(dimethylamino)-4-pyridinyl]phenyl]methyl]-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122686102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).