ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C26H25F3N8O3 — CID 90323795

IUPACethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnn23)C1
InChIInChI=1S/C26H25F3N8O3/c1-2-40-25(39)36-11-3-4-17(13-36)23-35-20(21-22(30)32-14-33-37(21)23)15-5-7-16(8-6-15)24(38)34-19-12-18(9-10-31-19)26(27,28)29/h5-10,12,14,17H,2-4,11,13H2,1H3,(H2,30,32,33)(H,31,34,38)/t17-/m1/s1
InChIKeyIUGPQYBKUHJIKL-QGZVFWFLSA-N
MW554.53 g/mol
LogP4.38
Rot. Bonds5

About ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 90323795) has the molecular formula C26H25F3N8O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
PubChem CID90323795
Molecular FormulaC26H25F3N8O3
Molecular Weight554.53 g/mol
Exact Mass554.20
IUPAC Nameethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnn23)C1
InChIInChI=1S/C26H25F3N8O3/c1-2-40-25(39)36-11-3-4-17(13-36)23-35-20(21-22(30)32-14-33-37(21)23)15-5-7-16(8-6-15)24(38)34-19-12-18(9-10-31-19)26(27,28)29/h5-10,12,14,17H,2-4,11,13H2,1H3,(H2,30,32,33)(H,31,34,38)/t17-/m1/s1
InChIKeyIUGPQYBKUHJIKL-QGZVFWFLSA-N
XLogP4.38
TPSA140.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 90323795) is ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnn23)C1.
What is the InChIKey of ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is IUGPQYBKUHJIKL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25F3N8O3/c1-2-40-25(39)36-11-3-4-17(13-36)23-35-20(21-22(30)32-14-33-37(21)23)15-5-7-16(8-6-15)24(38)34-19-12-18(9-10-31-19)26(27,28)29/h5-10,12,14,17H,2-4,11,13H2,1H3,(H2,30,32,33)(H,31,34,38)/t17-/m1/s1.
What are the key properties of ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 554.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90323795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).