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

C23H24BrFN4O5S — CID 59153064

IUPACethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-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)cc2)c(Br)c1
InChIInChI=1S/C23H24BrFN4O5S/c1-3-33-22(30)14-29-21-6-4-5-20(18(21)13-27-29)28(2)35(31,32)17-11-19(24)23(26-12-17)34-16-9-7-15(25)8-10-16/h7-13,20H,3-6,14H2,1-2H3/t20-/m1/s1
InChIKeyJDCCYKKWMKTCFJ-HXUWFJFHSA-N
MW567.44 g/mol
LogP4.23
Rot. Bonds8

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

ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59153064) has the molecular formula C23H24BrFN4O5S and a molecular weight of 567.44 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59153064
Molecular FormulaC23H24BrFN4O5S
Molecular Weight567.44 g/mol
Exact Mass566.06
IUPAC Nameethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-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)cc2)c(Br)c1
InChIInChI=1S/C23H24BrFN4O5S/c1-3-33-22(30)14-29-21-6-4-5-20(18(21)13-27-29)28(2)35(31,32)17-11-19(24)23(26-12-17)34-16-9-7-15(25)8-10-16/h7-13,20H,3-6,14H2,1-2H3/t20-/m1/s1
InChIKeyJDCCYKKWMKTCFJ-HXUWFJFHSA-N
XLogP4.23
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 54.23
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-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59153064) is ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-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-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-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)cc2)c(Br)c1.
What is the InChIKey of ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is JDCCYKKWMKTCFJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24BrFN4O5S/c1-3-33-22(30)14-29-21-6-4-5-20(18(21)13-27-29)28(2)35(31,32)17-11-19(24)23(26-12-17)34-16-9-7-15(25)8-10-16/h7-13,20H,3-6,14H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 567.44 g/mol, XLogP of 4.23, 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-(4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59153064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).