formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol

C19H21F3N6O3 — CID 175599350

IUPACformic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cncn23)C1.O=CO
InChIInChI=1S/C18H19F3N6O.CH2O2/c1-26-6-2-3-12(9-26)23-17-25-24-16(14-8-22-10-27(14)17)13-5-4-11(7-15(13)28)18(19,20)21;2-1-3/h4-5,7-8,10,12,28H,2-3,6,9H2,1H3,(H,23,25);1H,(H,2,3)/t12-;/m1./s1
InChIKeySIQMSXPGXUEFKJ-UTONKHPSSA-N
MW438.41 g/mol
LogP2.72
Rot. Bonds3

About formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol

formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 175599350) has the molecular formula C19H21F3N6O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Nameformic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID175599350
Molecular FormulaC19H21F3N6O3
Molecular Weight438.41 g/mol
Exact Mass438.16
IUPAC Nameformic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cncn23)C1.O=CO
InChIInChI=1S/C18H19F3N6O.CH2O2/c1-26-6-2-3-12(9-26)23-17-25-24-16(14-8-22-10-27(14)17)13-5-4-11(7-15(13)28)18(19,20)21;2-1-3/h4-5,7-8,10,12,28H,2-3,6,9H2,1H3,(H,23,25);1H,(H,2,3)/t12-;/m1./s1
InChIKeySIQMSXPGXUEFKJ-UTONKHPSSA-N
XLogP2.72
TPSA115.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol (CID 175599350) is formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3cncn23)C1.O=CO.
What is the InChIKey of formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SIQMSXPGXUEFKJ-UTONKHPSSA-N. The full InChI is InChI=1S/C18H19F3N6O.CH2O2/c1-26-6-2-3-12(9-26)23-17-25-24-16(14-8-22-10-27(14)17)13-5-4-11(7-15(13)28)18(19,20)21;2-1-3/h4-5,7-8,10,12,28H,2-3,6,9H2,1H3,(H,23,25);1H,(H,2,3)/t12-;/m1./s1.
What are the key properties of formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol?
formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 438.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[1,5-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 175599350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).