2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C20H18BrClN4O5S — CID 66782772

IUPAC2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2N(c1cnc(Oc2cccc(Cl)c2)c(Br)c1)S(=O)O
InChIInChI=1S/C20H18BrClN4O5S/c21-16-8-13(9-23-20(16)31-14-4-1-3-12(22)7-14)26(32(29)30)18-6-2-5-17-15(18)10-24-25(17)11-19(27)28/h1,3-4,7-10,18H,2,5-6,11H2,(H,27,28)(H,29,30)
InChIKeyBYMYNRJYUURXTK-UHFFFAOYSA-N
MW541.81 g/mol
LogP4.59
Rot. Bonds7

About 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 66782772) has the molecular formula C20H18BrClN4O5S and a molecular weight of 541.81 g/mol. Its IUPAC name is 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID66782772
Molecular FormulaC20H18BrClN4O5S
Molecular Weight541.81 g/mol
Exact Mass539.99
IUPAC Name2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2c1CCCC2N(c1cnc(Oc2cccc(Cl)c2)c(Br)c1)S(=O)O
InChIInChI=1S/C20H18BrClN4O5S/c21-16-8-13(9-23-20(16)31-14-4-1-3-12(22)7-14)26(32(29)30)18-6-2-5-17-15(18)10-24-25(17)11-19(27)28/h1,3-4,7-10,18H,2,5-6,11H2,(H,27,28)(H,29,30)
InChIKeyBYMYNRJYUURXTK-UHFFFAOYSA-N
XLogP4.59
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.81
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 66782772) is 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is O=C(O)Cn1ncc2c1CCCC2N(c1cnc(Oc2cccc(Cl)c2)c(Br)c1)S(=O)O.
What is the InChIKey of 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is BYMYNRJYUURXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O5S/c21-16-8-13(9-23-20(16)31-14-4-1-3-12(22)7-14)26(32(29)30)18-6-2-5-17-15(18)10-24-25(17)11-19(27)28/h1,3-4,7-10,18H,2,5-6,11H2,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 541.81 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-bromo-6-(3-chlorophenoxy)-3-pyridinyl]-sulfinoamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 66782772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).