5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide

C23H22F2N4O4S — CID 44554108

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 44554108) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide
• PubChem CID: 44554108
• Molecular Formula: C23H22F2N4O4S
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.13
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4c(n3)CN(CCO)C4=O)s2)c(F)c1
• InChI: InChI=1S/C23H22F2N4O4S/c1-23(2,33)11-7-14(24)19(15(25)8-11)17-9-13(20(26)31)21(34-17)28-18-4-3-12-16(27-18)10-29(5-6-30)22(12)32/h3-4,7-9,30,33H,5-6,10H2,1-2H3,(H2,26,31)(H,27,28)
• InChIKey: FCGQAKAJFOJMGO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 128.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
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-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide (CID 44554108) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4c(n3)CN(CCO)C4=O)s2)c(F)c1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide?

The InChIKey is FCGQAKAJFOJMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-23(2,33)11-7-14(24)19(15(25)8-11)17-9-13(20(26)31)21(34-17)28-18-4-3-12-16(27-18)10-29(5-6-30)22(12)32/h3-4,7-9,30,33H,5-6,10H2,1-2H3,(H2,26,31)(H,27,28).

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 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-(2-hydroxyethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 44554108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).