2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C21H19BrClFN4O5S — CID 44611306

About 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611306) has the molecular formula C21H19BrClFN4O5S and a molecular weight of 573.83 g/mol. Its IUPAC name is 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
• PubChem CID: 44611306
• Molecular Formula: C21H19BrClFN4O5S
• Molecular Weight: 573.83 g/mol
• Exact Mass: 571.99
• IUPAC Name: 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
• SMILES: CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cnc(Oc2ccc(Cl)c(F)c2)c(Br)c1
• InChI: InChI=1S/C21H19BrClFN4O5S/c1-27(18-3-2-4-19-14(18)10-26-28(19)11-20(29)30)34(31,32)13-8-15(22)21(25-9-13)33-12-5-6-16(23)17(24)7-12/h5-10,18H,2-4,11H2,1H3,(H,29,30)/t18-/m1/s1
• InChIKey: MZMSIWBGXJTTLS-GOSISDBHSA-N
• XLogP: 4.41
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.83
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

The IUPAC name of 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611306) is 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

The canonical SMILES for 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN([C@@H]1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1cnc(Oc2ccc(Cl)c(F)c2)c(Br)c1.

What is the InChIKey of 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

The InChIKey is MZMSIWBGXJTTLS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19BrClFN4O5S/c1-27(18-3-2-4-19-14(18)10-26-28(19)11-20(29)30)34(31,32)13-8-15(22)21(25-9-13)33-12-5-6-16(23)17(24)7-12/h5-10,18H,2-4,11H2,1H3,(H,29,30)/t18-/m1/s1.

What are the key properties of 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?

2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 573.83 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-[[5-bromo-6-(4-chloro-3-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).