3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide

C21H24F3N5O2 — CID 24988377

IUPAC3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide
SMILESCN(C)CCN(C)c1n[nH]c2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C21H24F3N5O2/c1-28(2)10-11-29(3)19-17-9-6-15(12-18(17)26-27-19)20(30)25-13-14-4-7-16(8-5-14)31-21(22,23)24/h4-9,12H,10-11,13H2,1-3H3,(H,25,30)(H,26,27)
InChIKeySWRITTBSGHJHDX-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.39
Rot. Bonds8

About 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide

3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide (PubChem CID 24988377) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide
PubChem CID24988377
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide
SMILESCN(C)CCN(C)c1n[nH]c2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc12
InChIInChI=1S/C21H24F3N5O2/c1-28(2)10-11-29(3)19-17-9-6-15(12-18(17)26-27-19)20(30)25-13-14-4-7-16(8-5-14)31-21(22,23)24/h4-9,12H,10-11,13H2,1-3H3,(H,25,30)(H,26,27)
InChIKeySWRITTBSGHJHDX-UHFFFAOYSA-N
XLogP3.39
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide?
The IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide (CID 24988377) is 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide is CN(C)CCN(C)c1n[nH]c2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc12.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide?
The InChIKey is SWRITTBSGHJHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-28(2)10-11-29(3)19-17-9-6-15(12-18(17)26-27-19)20(30)25-13-14-4-7-16(8-5-14)31-21(22,23)24/h4-9,12H,10-11,13H2,1-3H3,(H,25,30)(H,26,27).
What are the key properties of 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide?
3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-methylamino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indazole-6-carboxamide is sourced from PubChem (CID 24988377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).