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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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-[1-(4-fluorophenyl)-3-(3-phenylphenyl)indol-6-yl]ethanone
CID 160848651
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-2-(oxetan-3-yl)ethanone
CID 147890998
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-2-[(1R,2R)-2-hydroxycyclopentyl]ethanone
CID 159605487
3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522656
1-[1-(4-fluorophenyl)-3-(3-methylbenzotriazol-5-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone
CID 161165161
2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291277
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(4-hydroxy-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522049
2-(1,1-dioxothiolan-3-yl)-1-(3-phenyltriazol-4-yl)ethanone
CID 105131213
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one
CID 146976002
2-[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735961
2-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanone
CID 124735960
3-(1,3-benzodioxol-5-yl)-N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522483

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).