1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid

C26H25Cl2FN4O6S — CID 87387000

About 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid

1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid (PubChem CID 87387000) has the molecular formula C26H25Cl2FN4O6S and a molecular weight of 611.48 g/mol. Its IUPAC name is 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid.

Molecular Properties

• Compound Name: 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid
• PubChem CID: 87387000
• Molecular Formula: C26H25Cl2FN4O6S
• Molecular Weight: 611.48 g/mol
• Exact Mass: 610.09
• IUPAC Name: 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid
• SMILES: C[C@@H](Oc1c(N)ncc2c(-c3cc(C(N)=O)ccc3C(CN(C)C)S(=O)(=O)O)coc12)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H25Cl2FN4O6S/c1-12(21-18(27)6-7-19(29)22(21)28)39-24-23-16(9-32-25(24)30)17(11-38-23)15-8-13(26(31)34)4-5-14(15)20(10-33(2)3)40(35,36)37/h4-9,11-12,20H,10H2,1-3H3,(H2,30,32)(H2,31,34)(H,35,36,37)/t12-,20?/m1/s1
• InChIKey: XRLOXRHYWYCVOF-ZRIYNBNISA-N
• XLogP: 5.25
• TPSA: 161.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.48
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid?

The IUPAC name of 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid (CID 87387000) is 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid.

What is the SMILES notation for 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid?

The canonical SMILES for 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid is C[C@@H](Oc1c(N)ncc2c(-c3cc(C(N)=O)ccc3C(CN(C)C)S(=O)(=O)O)coc12)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid?

The InChIKey is XRLOXRHYWYCVOF-ZRIYNBNISA-N. The full InChI is InChI=1S/C26H25Cl2FN4O6S/c1-12(21-18(27)6-7-19(29)22(21)28)39-24-23-16(9-32-25(24)30)17(11-38-23)15-8-13(26(31)34)4-5-14(15)20(10-33(2)3)40(35,36)37/h4-9,11-12,20H,10H2,1-3H3,(H2,30,32)(H2,31,34)(H,35,36,37)/t12-,20?/m1/s1.

What are the key properties of 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid?

1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid has a molecular weight of 611.48 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-amino-7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-4-carbamoylphenyl]-2-(dimethylamino)ethanesulfonic acid is sourced from PubChem (CID 87387000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).