methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate

C20H19F3N6O4 — CID 121358053

IUPACmethyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CCC2C3)nc1
InChIInChI=1S/C20H19F3N6O4/c1-33-18(31)11-2-5-15(24-8-11)27-19(32)29-12-6-7-28(9-12)14-4-3-13(26-16(14)29)17(30)25-10-20(21,22)23/h2-5,8,12H,6-7,9-10H2,1H3,(H,25,30)(H,24,27,32)
InChIKeyKGASAVRAEBMZON-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.19
Rot. Bonds4

About methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate

methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate (PubChem CID 121358053) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate
PubChem CID121358053
Molecular FormulaC20H19F3N6O4
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Namemethyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CCC2C3)nc1
InChIInChI=1S/C20H19F3N6O4/c1-33-18(31)11-2-5-15(24-8-11)27-19(32)29-12-6-7-28(9-12)14-4-3-13(26-16(14)29)17(30)25-10-20(21,22)23/h2-5,8,12H,6-7,9-10H2,1H3,(H,25,30)(H,24,27,32)
InChIKeyKGASAVRAEBMZON-UHFFFAOYSA-N
XLogP2.19
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridine-3-carboxylate
CID 59613504
Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
Methyl 2-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988208
Ethyl 4-({3-[6-oxopyrido[2,3-E]pyrrolo[1,2-A]pyrazin-5(6H)-YL]propanoyl}amino)benzoate
CID 16018769
Ethyl 4-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
CID 16018893
Methyl 2-(2,4-dioxo-1-{[(2,4,6-trimethylphenyl)carbamoyl]methyl}-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-3-YL)pyridine-3-carboxylate
CID 15988261
US11377438, Example 3
CID 146526003
methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate
CID 146676827
methyl 2-[2,4-dioxo-1-({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988259
Methyl 2-[3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanoylamino]benzoate
CID 16018763
methyl 2-({4-[6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl]butanoyl}amino)benzoate
CID 16018889
Aspergilumamide A
CID 139584586

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate (CID 121358053) is methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)N2c3nc(C(=O)NCC(F)(F)F)ccc3N3CCC2C3)nc1.
What is the InChIKey of methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate?
The InChIKey is KGASAVRAEBMZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c1-33-18(31)11-2-5-15(24-8-11)27-19(32)29-12-6-7-28(9-12)14-4-3-13(26-16(14)29)17(30)25-10-20(21,22)23/h2-5,8,12H,6-7,9-10H2,1H3,(H,25,30)(H,24,27,32).
What are the key properties of methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate?
methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate has a molecular weight of 464.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 121358053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).