methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone

C42H30F6N8O4 — CID 91125063

IUPACmethyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1.COC(=O)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C21H15F3N4O3.C21H15F3N4O/c1-30-19(29)13-7-9-15(10-8-13)25-20-26-18-17(6-3-11-28(18)27-20)14-4-2-5-16(12-14)31-21(22,23)24;1-13(29)14-7-9-17(10-8-14)25-20-26-19-18(6-3-11-28(19)27-20)15-4-2-5-16(12-15)21(22,23)24/h2-12H,1H3,(H,25,27);2-12H,1H3,(H,25,27)
InChIKeyRBEMLEVFKNIXNH-UHFFFAOYSA-N
MW824.74 g/mol
LogP10.19
Rot. Bonds9

About methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone

methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone (PubChem CID 91125063) has the molecular formula C42H30F6N8O4 and a molecular weight of 824.74 g/mol. Its IUPAC name is methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Namemethyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
PubChem CID91125063
Molecular FormulaC42H30F6N8O4
Molecular Weight824.74 g/mol
Exact Mass824.23
IUPAC Namemethyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1.COC(=O)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C21H15F3N4O3.C21H15F3N4O/c1-30-19(29)13-7-9-15(10-8-13)25-20-26-18-17(6-3-11-28(18)27-20)14-4-2-5-16(12-14)31-21(22,23)24;1-13(29)14-7-9-17(10-8-14)25-20-26-19-18(6-3-11-28(19)27-20)15-4-2-5-16(12-15)21(22,23)24/h2-12H,1H3,(H,25,27);2-12H,1H3,(H,25,27)
InChIKeyRBEMLEVFKNIXNH-UHFFFAOYSA-N
XLogP10.19
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.74
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

US9555022, Example 02.09
CID 54768802
US9555022, Example 02.01
CID 54771711
US9555022, Example 02.16
CID 68002699
4-((8-(4-Methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino)benzoic acid
CID 44555004
US9555022, Example 06.01
CID 54768808
US9555022, Example 04.01
CID 54769037
US9555022, Example 07.01
CID 54769040
US9555022, Example 02.10
CID 54769270
US9555022, Example 02.31
CID 54770144
US9555022, Example 02.02
CID 54772171
US9555022, Example 02.04
CID 54772173
US9555022, Example 04.31
CID 54772177

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone?
The IUPAC name of methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone (CID 91125063) is methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1.COC(=O)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1.
What is the InChIKey of methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone?
The InChIKey is RBEMLEVFKNIXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3.C21H15F3N4O/c1-30-19(29)13-7-9-15(10-8-13)25-20-26-18-17(6-3-11-28(18)27-20)14-4-2-5-16(12-14)31-21(22,23)24;1-13(29)14-7-9-17(10-8-14)25-20-26-19-18(6-3-11-28(19)27-20)15-4-2-5-16(12-15)21(22,23)24/h2-12H,1H3,(H,25,27);2-12H,1H3,(H,25,27).
What are the key properties of methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone?
methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone has a molecular weight of 824.74 g/mol, XLogP of 10.19, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoate;1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 91125063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).