5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C26H30F2N4O6S — CID 91249647

About 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 91249647) has the molecular formula C26H30F2N4O6S and a molecular weight of 564.61 g/mol. Its IUPAC name is 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 91249647
• Molecular Formula: C26H30F2N4O6S
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.19
• IUPAC Name: 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1cc2cc(F)c(F)cc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O
• InChI: InChI=1S/C26H30F2N4O6S/c1-15(2)10-20(31-26(35)23-12-16-11-17(27)18(28)13-22(16)38-23)25(34)30-19-6-5-9-32(14-21(19)33)39(36,37)24-7-3-4-8-29-24/h3-4,7-8,11-13,15,19-21,33H,5-6,9-10,14H2,1-2H3,(H,30,34)(H,31,35)/t19?,20?,21-/m0/s1
• InChIKey: DUPLMNJETPXXFV-CBNMVNINSA-N
• XLogP: 2.58
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 91249647) is 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is CC(C)CC(NC(=O)c1cc2cc(F)c(F)cc2o1)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)C[C@@H]1O.

What is the InChIKey of 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is DUPLMNJETPXXFV-CBNMVNINSA-N. The full InChI is InChI=1S/C26H30F2N4O6S/c1-15(2)10-20(31-26(35)23-12-16-11-17(27)18(28)13-22(16)38-23)25(34)30-19-6-5-9-32(14-21(19)33)39(36,37)24-7-3-4-8-29-24/h3-4,7-8,11-13,15,19-21,33H,5-6,9-10,14H2,1-2H3,(H,30,34)(H,31,35)/t19?,20?,21-/m0/s1.

What are the key properties of 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 91249647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).