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

C22H21BrF2N4O3S — CID 91364964

IUPACethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NSc1cnc(Oc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C22H21BrF2N4O3S/c1-2-31-21(30)12-29-20-5-3-4-19(15(20)11-27-29)28-33-14-9-16(23)22(26-10-14)32-13-6-7-17(24)18(25)8-13/h6-11,19,28H,2-5,12H2,1H3
InChIKeyMORLOXSJMDELAA-UHFFFAOYSA-N
MW539.40 g/mol
LogP5.35
Rot. Bonds8

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

ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 91364964) has the molecular formula C22H21BrF2N4O3S and a molecular weight of 539.40 g/mol. Its IUPAC name is ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID91364964
Molecular FormulaC22H21BrF2N4O3S
Molecular Weight539.40 g/mol
Exact Mass538.05
IUPAC Nameethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NSc1cnc(Oc2ccc(F)c(F)c2)c(Br)c1
InChIInChI=1S/C22H21BrF2N4O3S/c1-2-31-21(30)12-29-20-5-3-4-19(15(20)11-27-29)28-33-14-9-16(23)22(26-10-14)32-13-6-7-17(24)18(25)8-13/h6-11,19,28H,2-5,12H2,1H3
InChIKeyMORLOXSJMDELAA-UHFFFAOYSA-N
XLogP5.35
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.40
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 91364964) is ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2NSc1cnc(Oc2ccc(F)c(F)c2)c(Br)c1.
What is the InChIKey of ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is MORLOXSJMDELAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N4O3S/c1-2-31-21(30)12-29-20-5-3-4-19(15(20)11-27-29)28-33-14-9-16(23)22(26-10-14)32-13-6-7-17(24)18(25)8-13/h6-11,19,28H,2-5,12H2,1H3.
What are the key properties of ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 539.40 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-bromo-6-(3,4-difluorophenoxy)-3-pyridinyl]sulfanylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 91364964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).