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

C23H22F2N6O3S — CID 59525600

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525600) 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-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 59525600
• 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-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(-n4cc(CCO)nn4)n3)s2)c(F)c1
• InChI: InChI=1S/C23H22F2N6O3S/c1-23(2,34)12-8-15(24)20(16(25)9-12)17-10-14(21(26)33)22(35-17)28-18-4-3-5-19(27-18)31-11-13(6-7-32)29-30-31/h3-5,8-11,32,34H,6-7H2,1-2H3,(H2,26,33)(H,27,28)
• InChIKey: LBAZTWUBGBAKEQ-UHFFFAOYSA-N
• XLogP: 3.27
• 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	3.27
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-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525600) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide.

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

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(-n4cc(CCO)nn4)n3)s2)c(F)c1.

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

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

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.27, 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-[[6-[4-(2-hydroxyethyl)triazol-1-yl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).