(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide

C23H18F4N4O5S — CID 137097525

About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide (PubChem CID 137097525) has the molecular formula C23H18F4N4O5S and a molecular weight of 538.48 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide
• PubChem CID: 137097525
• Molecular Formula: C23H18F4N4O5S
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.09
• IUPAC Name: (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide
• SMILES: C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)c(O)cn1
• InChI: InChI=1S/C23H18F4N4O5S/c1-12(31-37(34,35)21-7-13-6-15(24)3-5-20(13)36-21)22(33)30-10-16-8-17(19(32)11-28-16)18-4-2-14(9-29-18)23(25,26)27/h2-9,11-12,31-32H,10H2,1H3,(H,30,33)/t12-/m0/s1
• InChIKey: HQYDSTFSACSOIU-LBPRGKRZSA-N
• XLogP: 3.74
• TPSA: 134.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide?

The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide (CID 137097525) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide.

What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide?

The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)c(O)cn1.

What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide?

The InChIKey is HQYDSTFSACSOIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H18F4N4O5S/c1-12(31-37(34,35)21-7-13-6-15(24)3-5-20(13)36-21)22(33)30-10-16-8-17(19(32)11-28-16)18-4-2-14(9-29-18)23(25,26)27/h2-9,11-12,31-32H,10H2,1H3,(H,30,33)/t12-/m0/s1.

What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide?

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide has a molecular weight of 538.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-hydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 137097525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).