5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide

C24H23F2N3O3S — CID 59526135

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59526135) has the molecular formula C24H23F2N3O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 59526135
• Molecular Formula: C24H23F2N3O3S
• Molecular Weight: 471.53 g/mol
• Exact Mass: 471.14
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)C#Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
• InChI: InChI=1S/C24H23F2N3O3S/c1-23(2,31)9-8-14-6-5-7-19(28-14)29-22-15(21(27)30)12-18(33-22)20-16(25)10-13(11-17(20)26)24(3,4)32/h5-7,10-12,31-32H,1-4H3,(H2,27,30)(H,28,29)
• InChIKey: KSODHIXBMKCCBS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 108.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59526135) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)C#Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is KSODHIXBMKCCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3S/c1-23(2,31)9-8-14-6-5-7-19(28-14)29-22-15(21(27)30)12-18(33-22)20-16(25)10-13(11-17(20)26)24(3,4)32/h5-7,10-12,31-32H,1-4H3,(H2,27,30)(H,28,29).

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59526135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).