5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C28H31FN4O4S — CID 89223157

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 89223157) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 89223157
• Molecular Formula: C28H31FN4O4S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.21
• IUPAC Name: 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCC[C@@H](C(=O)C=O)CC4)n3)s2)c(F)c1
• InChI: InChI=1S/C28H31FN4O4S/c1-28(2,37)18-8-9-20(22(29)13-18)24-14-21(26(30)36)27(38-24)32-25-7-3-6-19(31-25)15-33-11-4-5-17(10-12-33)23(35)16-34/h3,6-9,13-14,16-17,37H,4-5,10-12,15H2,1-2H3,(H2,30,36)(H,31,32)/t17-/m1/s1
• InChIKey: PLWMAPVDZJKRQX-QGZVFWFLSA-N
• XLogP: 4.39
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 89223157) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCC[C@@H](C(=O)C=O)CC4)n3)s2)c(F)c1.

What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is PLWMAPVDZJKRQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-28(2,37)18-8-9-20(22(29)13-18)24-14-21(26(30)36)27(38-24)32-25-7-3-6-19(31-25)15-33-11-4-5-17(10-12-33)23(35)16-34/h3,6-9,13-14,16-17,37H,4-5,10-12,15H2,1-2H3,(H2,30,36)(H,31,32)/t17-/m1/s1.

What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(4R)-4-oxaldehydoylazepan-1-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 89223157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).