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

C25H30F2N4O3S — CID 25123488

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25123488) has the molecular formula C25H30F2N4O3S and a molecular weight of 504.60 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-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-methylbutan-2-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 25123488
• Molecular Formula: C25H30F2N4O3S
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.20
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(NCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1)C(C)(C)O
• InChI: InChI=1S/C25H30F2N4O3S/c1-13(24(2,3)33)29-12-15-7-6-8-20(30-15)31-23-16(22(28)32)11-19(35-23)21-17(26)9-14(10-18(21)27)25(4,5)34/h6-11,13,29,33-34H,12H2,1-5H3,(H2,28,32)(H,30,31)
• InChIKey: QXCQUTFJJXPGSG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 120.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-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-methylbutan-2-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25123488) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-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-methylbutan-2-yl)amino]methyl]-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-methylbutan-2-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(NCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1)C(C)(C)O.

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

The InChIKey is QXCQUTFJJXPGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O3S/c1-13(24(2,3)33)29-12-15-7-6-8-20(30-15)31-23-16(22(28)32)11-19(35-23)21-17(26)9-14(10-18(21)27)25(4,5)34/h6-11,13,29,33-34H,12H2,1-5H3,(H2,28,32)(H,30,31).

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3-hydroxy-3-methylbutan-2-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 4.41, 9 rotatable bonds, 5 hydrogen bond donors, and 7 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-methylbutan-2-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25123488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).