3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate

C20H20F3N4O4S- — CID 154976393

IUPAC3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate
SMILESCC(C)(O)c1cc2nn(CCCS(=O)[O-])cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N4O4S/c1-19(2,29)13-10-15-12(11-27(26-15)7-4-8-32(30)31)9-16(13)25-18(28)14-5-3-6-17(24-14)20(21,22)23/h3,5-6,9-11,29H,4,7-8H2,1-2H3,(H,25,28)(H,30,31)/p-1
InChIKeyXYDKRSILKUATOO-UHFFFAOYSA-M
MW469.47 g/mol
LogP3.20
Rot. Bonds7

About 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate

3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate (PubChem CID 154976393) has the molecular formula C20H20F3N4O4S- and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate.

Molecular Properties

Compound Name3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate
PubChem CID154976393
Molecular FormulaC20H20F3N4O4S-
Molecular Weight469.47 g/mol
Exact Mass469.12
IUPAC Name3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate
SMILESCC(C)(O)c1cc2nn(CCCS(=O)[O-])cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N4O4S/c1-19(2,29)13-10-15-12(11-27(26-15)7-4-8-32(30)31)9-16(13)25-18(28)14-5-3-6-17(24-14)20(21,22)23/h3,5-6,9-11,29H,4,7-8H2,1-2H3,(H,25,28)(H,30,31)/p-1
InChIKeyXYDKRSILKUATOO-UHFFFAOYSA-M
XLogP3.20
TPSA120.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(2-hydroxypropan-2-yl)-2-(3-methylsulfonylpropyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 121364969
N-[6-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138727771
N-[6-(2-hydroxypropan-2-yl)-2-(oxetan-3-ylmethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 121364946
N-[6-(2-hydroxypropan-2-yl)-2-(2-morpholin-4-yl-2-oxoethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118172910
N-[6-hydroxy-2-(3-hydroxy-3-methylbutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 137199891
N-[2-cyclohexyl-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448858
methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 121364952
6-(difluoromethyl)-N-[6-(2-hydroxypropan-2-yl)-2-(2-methylsulfonylethyl)indazol-5-yl]pyridine-2-carboxamide
CID 121364958
N-[2-(2-iodoethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164568000
N-[2-(2-hydroxyethyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 129283862
N-[6-(2-hydroxypropan-2-yl)-2-piperidin-4-ylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 137377537
N-[2-(2-methoxyethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 150263020

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate?
The IUPAC name of 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate (CID 154976393) is 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate.
What is the SMILES notation for 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate?
The canonical SMILES for 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate is CC(C)(O)c1cc2nn(CCCS(=O)[O-])cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate?
The InChIKey is XYDKRSILKUATOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21F3N4O4S/c1-19(2,29)13-10-15-12(11-27(26-15)7-4-8-32(30)31)9-16(13)25-18(28)14-5-3-6-17(24-14)20(21,22)23/h3,5-6,9-11,29H,4,7-8H2,1-2H3,(H,25,28)(H,30,31)/p-1.
What are the key properties of 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate?
3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate has a molecular weight of 469.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]propane-1-sulfinate is sourced from PubChem (CID 154976393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).