N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C20H18F3N5O2S — CID 118172980

IUPACN-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCSCC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)17-3-1-2-16(25-17)19(30)24-14-4-5-15-13(10-14)11-28(26-15)12-18(29)27-6-8-31-9-7-27/h1-5,10-11H,6-9,12H2,(H,24,30)
InChIKeyRNEAGUZCGHZQFO-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.28
Rot. Bonds4

About N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172980) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172980
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC NameN-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCSCC3)cc2c1)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)17-3-1-2-16(25-17)19(30)24-14-4-5-15-13(10-14)11-28(26-15)12-18(29)27-6-8-31-9-7-27/h1-5,10-11H,6-9,12H2,(H,24,30)
InChIKeyRNEAGUZCGHZQFO-UHFFFAOYSA-N
XLogP3.28
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172980) is N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCSCC3)cc2c1)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is RNEAGUZCGHZQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c21-20(22,23)17-3-1-2-16(25-17)19(30)24-14-4-5-15-13(10-14)11-28(26-15)12-18(29)27-6-8-31-9-7-27/h1-5,10-11H,6-9,12H2,(H,24,30).
What are the key properties of N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).