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

C24H26BrFN4O6S — CID 59153021

IUPACethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cnc(Oc2ccc(F)cc2OC)c(Br)c1
InChIInChI=1S/C24H26BrFN4O6S/c1-4-35-23(31)14-30-20-7-5-6-19(17(20)13-28-30)29(2)37(32,33)16-11-18(25)24(27-12-16)36-21-9-8-15(26)10-22(21)34-3/h8-13,19H,4-7,14H2,1-3H3/t19-/m1/s1
InChIKeyFJXJUBFYFFYRSD-LJQANCHMSA-N
MW597.46 g/mol
LogP4.24
Rot. Bonds9

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

ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59153021) has the molecular formula C24H26BrFN4O6S and a molecular weight of 597.46 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59153021
Molecular FormulaC24H26BrFN4O6S
Molecular Weight597.46 g/mol
Exact Mass596.07
IUPAC Nameethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cnc(Oc2ccc(F)cc2OC)c(Br)c1
InChIInChI=1S/C24H26BrFN4O6S/c1-4-35-23(31)14-30-20-7-5-6-19(17(20)13-28-30)29(2)37(32,33)16-11-18(25)24(27-12-16)36-21-9-8-15(26)10-22(21)34-3/h8-13,19H,4-7,14H2,1-3H3/t19-/m1/s1
InChIKeyFJXJUBFYFFYRSD-LJQANCHMSA-N
XLogP4.24
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of 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) is ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cnc(Oc2ccc(F)cc2OC)c(Br)c1.
What is the InChIKey of ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is FJXJUBFYFFYRSD-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26BrFN4O6S/c1-4-35-23(31)14-30-20-7-5-6-19(17(20)13-28-30)29(2)37(32,33)16-11-18(25)24(27-12-16)36-21-9-8-15(26)10-22(21)34-3/h8-13,19H,4-7,14H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 597.46 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluoro-2-methoxyphenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59153021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).