3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide

C26H22F3N5O2 — CID 118959811

IUPAC3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide
SMILESCn1ncc2ccc(Cc3[nH]nc4ccc(C(=O)NCc5ccccc5OCC(F)(F)F)cc34)cc21
InChIInChI=1S/C26H22F3N5O2/c1-34-23-11-16(6-7-18(23)14-31-34)10-22-20-12-17(8-9-21(20)32-33-22)25(35)30-13-19-4-2-3-5-24(19)36-15-26(27,28)29/h2-9,11-12,14H,10,13,15H2,1H3,(H,30,35)(H,32,33)
InChIKeyUHPOPVTYXIJEDW-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.91
Rot. Bonds7

About 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide

3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide (PubChem CID 118959811) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide
PubChem CID118959811
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Name3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide
SMILESCn1ncc2ccc(Cc3[nH]nc4ccc(C(=O)NCc5ccccc5OCC(F)(F)F)cc34)cc21
InChIInChI=1S/C26H22F3N5O2/c1-34-23-11-16(6-7-18(23)14-31-34)10-22-20-12-17(8-9-21(20)32-33-22)25(35)30-13-19-4-2-3-5-24(19)36-15-26(27,28)29/h2-9,11-12,14H,10,13,15H2,1H3,(H,30,35)(H,32,33)
InChIKeyUHPOPVTYXIJEDW-UHFFFAOYSA-N
XLogP4.91
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide?
The IUPAC name of 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide (CID 118959811) is 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide.
What is the SMILES notation for 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide?
The canonical SMILES for 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide is Cn1ncc2ccc(Cc3[nH]nc4ccc(C(=O)NCc5ccccc5OCC(F)(F)F)cc34)cc21.
What is the InChIKey of 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide?
The InChIKey is UHPOPVTYXIJEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-34-23-11-16(6-7-18(23)14-31-34)10-22-20-12-17(8-9-21(20)32-33-22)25(35)30-13-19-4-2-3-5-24(19)36-15-26(27,28)29/h2-9,11-12,14H,10,13,15H2,1H3,(H,30,35)(H,32,33).
What are the key properties of 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide?
3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide is sourced from PubChem (CID 118959811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).