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

C22H22BrFN4O6S — CID 44611583

IUPAC2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCOc1cc(F)ccc1Oc1ncc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)cc1Br
InChIInChI=1S/C22H22BrFN4O6S/c1-27(17-4-3-5-18-15(17)11-26-28(18)12-21(29)30)35(31,32)14-9-16(23)22(25-10-14)34-19-7-6-13(24)8-20(19)33-2/h6-11,17H,3-5,12H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyGFZQRVFBXDLRHR-QGZVFWFLSA-N
MW569.41 g/mol
LogP3.76
Rot. Bonds8

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

2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611583) has the molecular formula C22H22BrFN4O6S and a molecular weight of 569.41 g/mol. Its IUPAC name is 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611583
Molecular FormulaC22H22BrFN4O6S
Molecular Weight569.41 g/mol
Exact Mass568.04
IUPAC Name2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCOc1cc(F)ccc1Oc1ncc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)cc1Br
InChIInChI=1S/C22H22BrFN4O6S/c1-27(17-4-3-5-18-15(17)11-26-28(18)12-21(29)30)35(31,32)14-9-16(23)22(25-10-14)34-19-7-6-13(24)8-20(19)33-2/h6-11,17H,3-5,12H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyGFZQRVFBXDLRHR-QGZVFWFLSA-N
XLogP3.76
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611583) is 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-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-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is COc1cc(F)ccc1Oc1ncc(S(=O)(=O)N(C)[C@@H]2CCCc3c2cnn3CC(=O)O)cc1Br.
What is the InChIKey of 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is GFZQRVFBXDLRHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22BrFN4O6S/c1-27(17-4-3-5-18-15(17)11-26-28(18)12-21(29)30)35(31,32)14-9-16(23)22(25-10-14)34-19-7-6-13(24)8-20(19)33-2/h6-11,17H,3-5,12H2,1-2H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 569.41 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).