2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C15H17BrN4O5S — CID 59153108

IUPAC2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C15H17BrN4O5S/c1-19(26(24,25)9-5-11(16)15(23)17-6-9)12-3-2-4-13-10(12)7-18-20(13)8-14(21)22/h5-7,12H,2-4,8H2,1H3,(H,17,23)(H,21,22)
InChIKeyZYUMGJGMTNDJBN-UHFFFAOYSA-N
MW445.30 g/mol
LogP1.12
Rot. Bonds5

About 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 59153108) has the molecular formula C15H17BrN4O5S and a molecular weight of 445.30 g/mol. Its IUPAC name is 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID59153108
Molecular FormulaC15H17BrN4O5S
Molecular Weight445.30 g/mol
Exact Mass444.01
IUPAC Name2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESCN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C15H17BrN4O5S/c1-19(26(24,25)9-5-11(16)15(23)17-6-9)12-3-2-4-13-10(12)7-18-20(13)8-14(21)22/h5-7,12H,2-4,8H2,1H3,(H,17,23)(H,21,22)
InChIKeyZYUMGJGMTNDJBN-UHFFFAOYSA-N
XLogP1.12
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 59153108) is 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is CN(C1CCCc2c1cnn2CC(=O)O)S(=O)(=O)c1c[nH]c(=O)c(Br)c1.
What is the InChIKey of 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is ZYUMGJGMTNDJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O5S/c1-19(26(24,25)9-5-11(16)15(23)17-6-9)12-3-2-4-13-10(12)7-18-20(13)8-14(21)22/h5-7,12H,2-4,8H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[(5-bromo-6-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 445.30 g/mol, XLogP of 1.12, 5 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-oxo-1H-pyridin-3-yl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 59153108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).