N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H20F6N4O2 — CID 121364968

IUPACN-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nn(CCCC(F)(F)F)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H20F6N4O2/c1-19(2,33)13-10-15-12(11-31(30-15)8-4-7-20(22,23)24)9-16(13)29-18(32)14-5-3-6-17(28-14)21(25,26)27/h3,5-6,9-11,33H,4,7-8H2,1-2H3,(H,29,32)
InChIKeyPSPYNMNPWFRZGB-UHFFFAOYSA-N
MW474.41 g/mol
LogP5.27
Rot. Bonds6

About N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 121364968) has the molecular formula C21H20F6N4O2 and a molecular weight of 474.41 g/mol. Its IUPAC name is N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID121364968
Molecular FormulaC21H20F6N4O2
Molecular Weight474.41 g/mol
Exact Mass474.15
IUPAC NameN-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2nn(CCCC(F)(F)F)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C21H20F6N4O2/c1-19(2,33)13-10-15-12(11-31(30-15)8-4-7-20(22,23)24)9-16(13)29-18(32)14-5-3-6-17(28-14)21(25,26)27/h3,5-6,9-11,33H,4,7-8H2,1-2H3,(H,29,32)
InChIKeyPSPYNMNPWFRZGB-UHFFFAOYSA-N
XLogP5.27
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 121364968) is N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2nn(CCCC(F)(F)F)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is PSPYNMNPWFRZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N4O2/c1-19(2,33)13-10-15-12(11-31(30-15)8-4-7-20(22,23)24)9-16(13)29-18(32)14-5-3-6-17(28-14)21(25,26)27/h3,5-6,9-11,33H,4,7-8H2,1-2H3,(H,29,32).
What are the key properties of N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 474.41 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-hydroxypropan-2-yl)-2-(4,4,4-trifluorobutyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 121364968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).