(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide

C22H17F4N5O4S — CID 122685701

About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide (PubChem CID 122685701) has the molecular formula C22H17F4N5O4S and a molecular weight of 523.47 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide
• PubChem CID: 122685701
• Molecular Formula: C22H17F4N5O4S
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.09
• IUPAC Name: (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide
• SMILES: C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)cnn1
• InChI: InChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)20-8-13-6-16(23)3-5-19(13)35-20)21(32)28-11-17-7-14(9-29-30-17)18-4-2-15(10-27-18)22(24,25)26/h2-10,12,31H,11H2,1H3,(H,28,32)/t12-/m0/s1
• InChIKey: CCNKCFPJIAZBMA-LBPRGKRZSA-N
• XLogP: 3.43
• TPSA: 127.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
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-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide?

The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide (CID 122685701) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide.

What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide?

The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)cnn1.

What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide?

The InChIKey is CCNKCFPJIAZBMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17F4N5O4S/c1-12(31-36(33,34)20-8-13-6-16(23)3-5-19(13)35-20)21(32)28-11-17-7-14(9-29-30-17)18-4-2-15(10-27-18)22(24,25)26/h2-10,12,31H,11H2,1H3,(H,28,32)/t12-/m0/s1.

What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide?

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[5-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide has a molecular weight of 523.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 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-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-yl]methyl]propanamide is sourced from PubChem (CID 122685701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).