2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol

C19H21F3N6O — CID 170722954

IUPAC2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol
SMILESCCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIInChI=1S/C19H21F3N6O/c1-2-27-8-3-4-13(11-27)24-16-18-23-7-9-28(18)17(26-25-16)14-6-5-12(10-15(14)29)19(20,21)22/h5-7,9-10,13,29H,2-4,8,11H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyLZLNJQVYBPVLJA-CYBMUJFWSA-N
MW406.41 g/mol
LogP3.41
Rot. Bonds4

About 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol

2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol (PubChem CID 170722954) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol
PubChem CID170722954
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol
SMILESCCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1
InChIInChI=1S/C19H21F3N6O/c1-2-27-8-3-4-13(11-27)24-16-18-23-7-9-28(18)17(26-25-16)14-6-5-12(10-15(14)29)19(20,21)22/h5-7,9-10,13,29H,2-4,8,11H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyLZLNJQVYBPVLJA-CYBMUJFWSA-N
XLogP3.41
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol (CID 170722954) is 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol is CCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n3ccnc23)C1.
What is the InChIKey of 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol?
The InChIKey is LZLNJQVYBPVLJA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-2-27-8-3-4-13(11-27)24-16-18-23-7-9-28(18)17(26-25-16)14-6-5-12(10-15(14)29)19(20,21)22/h5-7,9-10,13,29H,2-4,8,11H2,1H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol?
2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol has a molecular weight of 406.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[(3R)-1-ethylpiperidin-3-yl]amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170722954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).