(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C27H25F3N4O5S — CID 122685613

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685613) has the molecular formula C27H25F3N4O5S and a molecular weight of 574.58 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122685613
• Molecular Formula: C27H25F3N4O5S
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.15
• IUPAC Name: (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1ccnc(-c2ccc(COCC(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C27H25F3N4O5S/c28-27(29,30)17-38-16-21-8-7-20(15-32-21)22-12-18(9-10-31-22)14-33-26(35)23-5-3-11-34(23)40(36,37)25-13-19-4-1-2-6-24(19)39-25/h1-2,4,6-10,12-13,15,23H,3,5,11,14,16-17H2,(H,33,35)/t23-/m0/s1
• InChIKey: ALZRVINCPYOOFI-QHCPKHFHSA-N
• XLogP: 4.44
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122685613) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(COCC(F)(F)F)nc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.

What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ALZRVINCPYOOFI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25F3N4O5S/c28-27(29,30)17-38-16-21-8-7-20(15-32-21)22-12-18(9-10-31-22)14-33-26(35)23-5-3-11-34(23)40(36,37)25-13-19-4-1-2-6-24(19)39-25/h1-2,4,6-10,12-13,15,23H,3,5,11,14,16-17H2,(H,33,35)/t23-/m0/s1.

What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[2-[6-(2,2,2-trifluoroethoxymethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).