4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole

C22H21BrFN4O5S- — CID 66782670

IUPAC4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2)c(Br)c1)S(=O)[O-]
InChIInChI=1S/C22H22BrFN4O5S/c1-2-32-21(29)13-27-19-4-3-5-20(17(19)12-26-27)28(34(30)31)15-10-18(23)22(25-11-15)33-16-8-6-14(24)7-9-16/h6-12,20H,2-5,13H2,1H3,(H,30,31)/p-1
InChIKeyDCGUHBGHCRHVOP-UHFFFAOYSA-M
MW552.40 g/mol
LogP4.21
Rot. Bonds8

About 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole

4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 66782670) has the molecular formula C22H21BrFN4O5S- and a molecular weight of 552.40 g/mol. Its IUPAC name is 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
PubChem CID66782670
Molecular FormulaC22H21BrFN4O5S-
Molecular Weight552.40 g/mol
Exact Mass551.04
IUPAC Name4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2)c(Br)c1)S(=O)[O-]
InChIInChI=1S/C22H22BrFN4O5S/c1-2-32-21(29)13-27-19-4-3-5-20(17(19)12-26-27)28(34(30)31)15-10-18(23)22(25-11-15)33-16-8-6-14(24)7-9-16/h6-12,20H,2-5,13H2,1H3,(H,30,31)/p-1
InChIKeyDCGUHBGHCRHVOP-UHFFFAOYSA-M
XLogP4.21
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611303
2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611581
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
{4-[5-Bromo-6-(4-fluoro-phenoxy)-pyridine-3-sulfonylamino]-4,5,6,7-tetra-hydro-indazol-1-yl}-acetic acid
CID 44611715
2-[4-[[5-Bromo-6-[4-(trifluoromethyl)phenoxy]pyridin-3-yl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611716
2-[4-[[5-Bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44611720
ethyl 2-[(4R)-4-[[5-bromo-6-(4-chloro-2-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152977
ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152979
Ethyl 2-[4-[[5-bromo-6-[4-(trifluoromethyl)phenoxy]pyridin-3-yl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152999
ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153021
ethyl 2-[(4R)-4-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153026
ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153064

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole (CID 66782670) is 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole is CCOC(=O)Cn1ncc2c1CCCC2N(c1cnc(Oc2ccc(F)cc2)c(Br)c1)S(=O)[O-].
What is the InChIKey of 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is DCGUHBGHCRHVOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22BrFN4O5S/c1-2-32-21(29)13-27-19-4-3-5-20(17(19)12-26-27)28(34(30)31)15-10-18(23)22(25-11-15)33-16-8-6-14(24)7-9-16/h6-12,20H,2-5,13H2,1H3,(H,30,31)/p-1.
What are the key properties of 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole?
4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 552.40 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 66782670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).