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

C24H23F2N7O4S — CID 70869705

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

[1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazol-4-yl]methylcarbamic acid (PubChem CID 70869705) has the molecular formula C24H23F2N7O4S and a molecular weight of 543.56 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]triazol-4-yl]methylcarbamic 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]triazol-4-yl]methylcarbamic acid
• PubChem CID: 70869705
• Molecular Formula: C24H23F2N7O4S
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.15
• IUPAC Name: [1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazol-4-yl]methylcarbamic acid
• SMILES: CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(CNC(=O)O)nn4)n3)s2)c(F)c1
• InChI: InChI=1S/C24H23F2N7O4S/c1-24(2,37)12-6-16(25)20(17(26)7-12)18-8-15(21(27)34)22(38-18)30-19-5-3-4-13(29-19)10-33-11-14(31-32-33)9-28-23(35)36/h3-8,11,28,37H,9-10H2,1-2H3,(H2,27,34)(H,29,30)(H,35,36)
• InChIKey: NODQIWTWGXBNMN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 168.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
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]triazol-4-yl]methylcarbamic 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]triazol-4-yl]methylcarbamic acid (CID 70869705) is [1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazol-4-yl]methylcarbamic 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]triazol-4-yl]methylcarbamic 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]triazol-4-yl]methylcarbamic acid is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4cc(CNC(=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]triazol-4-yl]methylcarbamic acid?

The InChIKey is NODQIWTWGXBNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O4S/c1-24(2,37)12-6-16(25)20(17(26)7-12)18-8-15(21(27)34)22(38-18)30-19-5-3-4-13(29-19)10-33-11-14(31-32-33)9-28-23(35)36/h3-8,11,28,37H,9-10H2,1-2H3,(H2,27,34)(H,29,30)(H,35,36).

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]triazol-4-yl]methylcarbamic acid?

[1-[[6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-2-pyridinyl]methyl]triazol-4-yl]methylcarbamic acid has a molecular weight of 543.56 g/mol, XLogP of 3.57, 9 rotatable bonds, 5 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]triazol-4-yl]methylcarbamic acid is sourced from PubChem (CID 70869705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).