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

C23H22F2N6O3S — CID 59525583

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[1-(2-hydroxyethyl)triazol-4-yl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525583) has the molecular formula C23H22F2N6O3S and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[1-(2-hydroxyethyl)triazol-4-yl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[1-(2-hydroxyethyl)triazol-4-yl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 59525583
• Molecular Formula: C23H22F2N6O3S
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.14
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[1-(2-hydroxyethyl)triazol-4-yl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(-c4cn(CCO)nn4)cn3)s2)c(F)c1
• InChI: InChI=1S/C23H22F2N6O3S/c1-23(2,34)13-7-15(24)20(16(25)8-13)18-9-14(21(26)33)22(35-18)28-19-4-3-12(10-27-19)17-11-31(5-6-32)30-29-17/h3-4,7-11,32,34H,5-6H2,1-2H3,(H2,26,33)(H,27,28)
• InChIKey: GHOGPSCRFBAUMM-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 139.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[1-(2-hydroxyethyl)triazol-4-yl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525583) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[1-(2-hydroxyethyl)triazol-4-yl]-2-pyridinyl]amino]thiophene-3-carboxamide.

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

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[1-(2-hydroxyethyl)triazol-4-yl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(-c4cn(CCO)nn4)cn3)s2)c(F)c1.

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

The InChIKey is GHOGPSCRFBAUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3S/c1-23(2,34)13-7-15(24)20(16(25)8-13)18-9-14(21(26)33)22(35-18)28-19-4-3-12(10-27-19)17-11-31(5-6-32)30-29-17/h3-4,7-11,32,34H,5-6H2,1-2H3,(H2,26,33)(H,27,28).

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[1-(2-hydroxyethyl)triazol-4-yl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.41, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[1-(2-hydroxyethyl)triazol-4-yl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).