N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid

C49H38F6N6O3 — CID 87301679

IUPACN-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
SMILESCc1c2cccc(-c3cccc(C(=O)NCCC#N)c3)c2nn1Cc1cccc(C(F)(F)F)c1.Cc1c2cccc(-c3cccc(C(=O)O)c3)c2nn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O.C23H17F3N2O2/c1-17-22-10-4-11-23(19-7-3-8-20(15-19)25(34)31-13-5-12-30)24(22)32-33(17)16-18-6-2-9-21(14-18)26(27,28)29;1-14-19-9-4-10-20(16-6-3-7-17(12-16)22(29)30)21(19)27-28(14)13-15-5-2-8-18(11-15)23(24,25)26/h2-4,6-11,14-15H,5,13,16H2,1H3,(H,31,34);2-12H,13H2,1H3,(H,29,30)
InChIKeyLGKGSCNZQHWDHN-UHFFFAOYSA-N
MW872.87 g/mol
LogP11.50
Rot. Bonds10

About N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid

N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid (PubChem CID 87301679) has the molecular formula C49H38F6N6O3 and a molecular weight of 872.87 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
PubChem CID87301679
Molecular FormulaC49H38F6N6O3
Molecular Weight872.87 g/mol
Exact Mass872.29
IUPAC NameN-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
SMILESCc1c2cccc(-c3cccc(C(=O)NCCC#N)c3)c2nn1Cc1cccc(C(F)(F)F)c1.Cc1c2cccc(-c3cccc(C(=O)O)c3)c2nn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F3N4O.C23H17F3N2O2/c1-17-22-10-4-11-23(19-7-3-8-20(15-19)25(34)31-13-5-12-30)24(22)32-33(17)16-18-6-2-9-21(14-18)26(27,28)29;1-14-19-9-4-10-20(16-6-3-7-17(12-16)22(29)30)21(19)27-28(14)13-15-5-2-8-18(11-15)23(24,25)26/h2-4,6-11,14-15H,5,13,16H2,1H3,(H,31,34);2-12H,13H2,1H3,(H,29,30)
InChIKeyLGKGSCNZQHWDHN-UHFFFAOYSA-N
XLogP11.50
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.87
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The IUPAC name of N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid (CID 87301679) is N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid.
What is the SMILES notation for N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The canonical SMILES for N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid is Cc1c2cccc(-c3cccc(C(=O)NCCC#N)c3)c2nn1Cc1cccc(C(F)(F)F)c1.Cc1c2cccc(-c3cccc(C(=O)O)c3)c2nn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The InChIKey is LGKGSCNZQHWDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O.C23H17F3N2O2/c1-17-22-10-4-11-23(19-7-3-8-20(15-19)25(34)31-13-5-12-30)24(22)32-33(17)16-18-6-2-9-21(14-18)26(27,28)29;1-14-19-9-4-10-20(16-6-3-7-17(12-16)22(29)30)21(19)27-28(14)13-15-5-2-8-18(11-15)23(24,25)26/h2-4,6-11,14-15H,5,13,16H2,1H3,(H,31,34);2-12H,13H2,1H3,(H,29,30).
What are the key properties of N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid has a molecular weight of 872.87 g/mol, XLogP of 11.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid is sourced from PubChem (CID 87301679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).