1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid

C23H20F2N6O4S — CID 59525780

About 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid

1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid (PubChem CID 59525780) has the molecular formula C23H20F2N6O4S and a molecular weight of 514.51 g/mol. Its IUPAC name is 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid
• PubChem CID: 59525780
• Molecular Formula: C23H20F2N6O4S
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.12
• IUPAC Name: 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(C(=O)O)nn4)n3)s2)c(F)c1
• InChI: InChI=1S/C23H20F2N6O4S/c1-23(2,35)11-6-14(24)19(15(25)7-11)17-8-13(20(26)32)21(36-17)28-18-5-3-4-12(27-18)9-31-10-16(22(33)34)29-30-31/h3-8,10,35H,9H2,1-2H3,(H2,26,32)(H,27,28)(H,33,34)
• InChIKey: RKCJMBSWJDNYRP-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 156.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid?

The IUPAC name of 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid (CID 59525780) is 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid?

The canonical SMILES for 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(C(=O)O)nn4)n3)s2)c(F)c1.

What is the InChIKey of 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid?

The InChIKey is RKCJMBSWJDNYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O4S/c1-23(2,35)11-6-14(24)19(15(25)7-11)17-8-13(20(26)32)21(36-17)28-18-5-3-4-12(27-18)9-31-10-16(22(33)34)29-30-31/h3-8,10,35H,9H2,1-2H3,(H2,26,32)(H,27,28)(H,33,34).

What are the key properties of 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid?

1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid has a molecular weight of 514.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 59525780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).