2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone

C23H19FN4O3S — CID 161214632

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)c1ccc2c(-c3cncnc3)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C23H19FN4O3S/c24-18-2-4-19(5-3-18)28-21-10-16(22(29)9-15-7-8-32(30,31)13-15)1-6-20(21)23(27-28)17-11-25-14-26-12-17/h1-6,10-12,14-15H,7-9,13H2
InChIKeyUWROQKJAVXVUGP-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.63
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone

2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone (PubChem CID 161214632) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone
PubChem CID161214632
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone
SMILESO=C(CC1CCS(=O)(=O)C1)c1ccc2c(-c3cncnc3)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C23H19FN4O3S/c24-18-2-4-19(5-3-18)28-21-10-16(22(29)9-15-7-8-32(30,31)13-15)1-6-20(21)23(27-28)17-11-25-14-26-12-17/h1-6,10-12,14-15H,7-9,13H2
InChIKeyUWROQKJAVXVUGP-UHFFFAOYSA-N
XLogP3.63
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone (CID 161214632) is 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone is O=C(CC1CCS(=O)(=O)C1)c1ccc2c(-c3cncnc3)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone?
The InChIKey is UWROQKJAVXVUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c24-18-2-4-19(5-3-18)28-21-10-16(22(29)9-15-7-8-32(30,31)13-15)1-6-20(21)23(27-28)17-11-25-14-26-12-17/h1-6,10-12,14-15H,7-9,13H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone has a molecular weight of 450.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-pyrimidin-5-ylindazol-6-yl]ethanone is sourced from PubChem (CID 161214632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).