ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C22H17F3N8O2 — CID 58118758

IUPACethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(N)c2c1-c1ccc(Nc2nc3nc(C(F)(F)F)ccc3[nH]2)cc1
InChIInChI=1S/C22H17F3N8O2/c1-2-35-20(34)13-9-33-17(18(26)27-10-28-33)16(13)11-3-5-12(6-4-11)29-21-30-14-7-8-15(22(23,24)25)31-19(14)32-21/h3-10H,2H2,1H3,(H2,26,27,28)(H2,29,30,31,32)
InChIKeyZQWXPXWFDWJYEU-UHFFFAOYSA-N
MW482.43 g/mol
LogP4.19
Rot. Bonds5

About ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 58118758) has the molecular formula C22H17F3N8O2 and a molecular weight of 482.43 g/mol. Its IUPAC name is ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID58118758
Molecular FormulaC22H17F3N8O2
Molecular Weight482.43 g/mol
Exact Mass482.14
IUPAC Nameethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(N)c2c1-c1ccc(Nc2nc3nc(C(F)(F)F)ccc3[nH]2)cc1
InChIInChI=1S/C22H17F3N8O2/c1-2-35-20(34)13-9-33-17(18(26)27-10-28-33)16(13)11-3-5-12(6-4-11)29-21-30-14-7-8-15(22(23,24)25)31-19(14)32-21/h3-10H,2H2,1H3,(H2,26,27,28)(H2,29,30,31,32)
InChIKeyZQWXPXWFDWJYEU-UHFFFAOYSA-N
XLogP4.19
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 58118758) is ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(N)c2c1-c1ccc(Nc2nc3nc(C(F)(F)F)ccc3[nH]2)cc1.
What is the InChIKey of ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is ZQWXPXWFDWJYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O2/c1-2-35-20(34)13-9-33-17(18(26)27-10-28-33)16(13)11-3-5-12(6-4-11)29-21-30-14-7-8-15(22(23,24)25)31-19(14)32-21/h3-10H,2H2,1H3,(H2,26,27,28)(H2,29,30,31,32).
What are the key properties of ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 482.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-[4-[[5-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 58118758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).