(2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol

C21H21BrF3N3O3S — CID 155571006

IUPAC(2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol
SMILESCCOCCOC(Sc1cncc(Br)c1)[C@@H](O)Cn1cc(-c2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C21H21BrF3N3O3S/c1-2-30-3-4-31-21(32-16-7-15(22)9-26-10-16)19(29)12-28-11-14(8-27-28)13-5-17(23)20(25)18(24)6-13/h5-11,19,21,29H,2-4,12H2,1H3/t19-,21?/m0/s1
InChIKeyRRALFNOTWGBYPB-ZQRQZVKFSA-N
MW532.38 g/mol
LogP4.66
Rot. Bonds11

About (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol

(2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol (PubChem CID 155571006) has the molecular formula C21H21BrF3N3O3S and a molecular weight of 532.38 g/mol. Its IUPAC name is (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol
PubChem CID155571006
Molecular FormulaC21H21BrF3N3O3S
Molecular Weight532.38 g/mol
Exact Mass531.04
IUPAC Name(2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol
SMILESCCOCCOC(Sc1cncc(Br)c1)[C@@H](O)Cn1cc(-c2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C21H21BrF3N3O3S/c1-2-30-3-4-31-21(32-16-7-15(22)9-26-10-16)19(29)12-28-11-14(8-27-28)13-5-17(23)20(25)18(24)6-13/h5-11,19,21,29H,2-4,12H2,1H3/t19-,21?/m0/s1
InChIKeyRRALFNOTWGBYPB-ZQRQZVKFSA-N
XLogP4.66
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.38
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol (CID 155571006) is (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol is CCOCCOC(Sc1cncc(Br)c1)[C@@H](O)Cn1cc(-c2cc(F)c(F)c(F)c2)cn1.
What is the InChIKey of (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is RRALFNOTWGBYPB-ZQRQZVKFSA-N. The full InChI is InChI=1S/C21H21BrF3N3O3S/c1-2-30-3-4-31-21(32-16-7-15(22)9-26-10-16)19(29)12-28-11-14(8-27-28)13-5-17(23)20(25)18(24)6-13/h5-11,19,21,29H,2-4,12H2,1H3/t19-,21?/m0/s1.
What are the key properties of (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol?
(2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 532.38 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-bromo-3-pyridinyl)sulfanyl]-1-(2-ethoxyethoxy)-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 155571006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).