methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

C21H19F3N4O3S — CID 137377327

IUPACmethyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C3CCSCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H19F3N4O3S/c1-31-20(30)14-10-16-12(11-28(27-16)13-5-7-32-8-6-13)9-17(14)26-19(29)15-3-2-4-18(25-15)21(22,23)24/h2-4,9-11,13H,5-8H2,1H3,(H,26,29)
InChIKeySYESVVQIOBYLID-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.56
Rot. Bonds4

About methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate

methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (PubChem CID 137377327) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
PubChem CID137377327
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Namemethyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
SMILESCOC(=O)c1cc2nn(C3CCSCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H19F3N4O3S/c1-31-20(30)14-10-16-12(11-28(27-16)13-5-7-32-8-6-13)9-17(14)26-19(29)15-3-2-4-18(25-15)21(22,23)24/h2-4,9-11,13H,5-8H2,1H3,(H,26,29)
InChIKeySYESVVQIOBYLID-UHFFFAOYSA-N
XLogP4.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate with MolForge

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Related Compounds

methyl 2-[(3S)-oxolan-3-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377480
N-[2-(4-aminocyclohexyl)-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162721665
N-(6-methoxy-2-piperidin-4-ylindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;hydrochloride
CID 175973046
N-(2-cyclohexyl-6-ethoxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155752149
N-[2-cyclohexyl-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448858
N-(2-cyclohexyl-6-cyclopropyloxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide;methanol
CID 155751757
N-[6-(2-methoxyethoxy)-2-piperidin-4-ylindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163769872
N-(2-cyclohexyl-6-cyclopropyloxyindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155448588
N-(2-cyclohexyl-6-pyrrolidin-1-ylindazol-5-yl)-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167156302
N-[2-[4-[(dimethylamino)methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163814713
methyl 3-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclobutane-1-carboxylate
CID 154970408
methyl 2-(3-hydroxy-3-methylbutyl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 121364952

Frequently Asked Questions

What is the IUPAC name of methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The IUPAC name of methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate (CID 137377327) is methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate.
What is the SMILES notation for methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The canonical SMILES for methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is COC(=O)c1cc2nn(C3CCSCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
The InChIKey is SYESVVQIOBYLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-31-20(30)14-10-16-12(11-28(27-16)13-5-7-32-8-6-13)9-17(14)26-19(29)15-3-2-4-18(25-15)21(22,23)24/h2-4,9-11,13H,5-8H2,1H3,(H,26,29).
What are the key properties of methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate?
methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(thian-4-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate is sourced from PubChem (CID 137377327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).