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

C23H23BrF2N4O5S — CID 59152979

IUPACethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-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)cc2F)c(Br)c1
InChIInChI=1S/C23H23BrF2N4O5S/c1-3-34-22(31)13-30-20-6-4-5-19(16(20)12-28-30)29(2)36(32,33)15-10-17(24)23(27-11-15)35-21-8-7-14(25)9-18(21)26/h7-12,19H,3-6,13H2,1-2H3/t19-/m1/s1
InChIKeyYXJBMLWYSYENGI-LJQANCHMSA-N
MW585.43 g/mol
LogP4.37
Rot. Bonds8

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

ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59152979) has the molecular formula C23H23BrF2N4O5S and a molecular weight of 585.43 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59152979
Molecular FormulaC23H23BrF2N4O5S
Molecular Weight585.43 g/mol
Exact Mass584.05
IUPAC Nameethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-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)cc2F)c(Br)c1
InChIInChI=1S/C23H23BrF2N4O5S/c1-3-34-22(31)13-30-20-6-4-5-19(16(20)12-28-30)29(2)36(32,33)15-10-17(24)23(27-11-15)35-21-8-7-14(25)9-18(21)26/h7-12,19H,3-6,13H2,1-2H3/t19-/m1/s1
InChIKeyYXJBMLWYSYENGI-LJQANCHMSA-N
XLogP4.37
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59152979) is ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-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-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-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)cc2F)c(Br)c1.
What is the InChIKey of ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is YXJBMLWYSYENGI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23BrF2N4O5S/c1-3-34-22(31)13-30-20-6-4-5-19(16(20)12-28-30)29(2)36(32,33)15-10-17(24)23(27-11-15)35-21-8-7-14(25)9-18(21)26/h7-12,19H,3-6,13H2,1-2H3/t19-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 585.43 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-[[5-bromo-6-(2,4-difluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59152979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).