1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine

C19H19BrF4N6 — CID 169154111

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
SMILESCCN1CC(Nc2nnc(-c3ccc(Br)cc3C(F)(F)F)c3cncn23)C[C@@H](F)C1
InChIInChI=1S/C19H19BrF4N6/c1-2-29-8-12(21)6-13(9-29)26-18-28-27-17(16-7-25-10-30(16)18)14-4-3-11(20)5-15(14)19(22,23)24/h3-5,7,10,12-13H,2,6,8-9H2,1H3,(H,26,28)/t12-,13?/m1/s1
InChIKeyJBXROOTYXNAAPA-PZORYLMUSA-N
MW487.30 g/mol
LogP4.42
Rot. Bonds4

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine (PubChem CID 169154111) has the molecular formula C19H19BrF4N6 and a molecular weight of 487.30 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
PubChem CID169154111
Molecular FormulaC19H19BrF4N6
Molecular Weight487.30 g/mol
Exact Mass486.08
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine
SMILESCCN1CC(Nc2nnc(-c3ccc(Br)cc3C(F)(F)F)c3cncn23)C[C@@H](F)C1
InChIInChI=1S/C19H19BrF4N6/c1-2-29-8-12(21)6-13(9-29)26-18-28-27-17(16-7-25-10-30(16)18)14-4-3-11(20)5-15(14)19(22,23)24/h3-5,7,10,12-13H,2,6,8-9H2,1H3,(H,26,28)/t12-,13?/m1/s1
InChIKeyJBXROOTYXNAAPA-PZORYLMUSA-N
XLogP4.42
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine (CID 169154111) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine is CCN1CC(Nc2nnc(-c3ccc(Br)cc3C(F)(F)F)c3cncn23)C[C@@H](F)C1.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine?
The InChIKey is JBXROOTYXNAAPA-PZORYLMUSA-N. The full InChI is InChI=1S/C19H19BrF4N6/c1-2-29-8-12(21)6-13(9-29)26-18-28-27-17(16-7-25-10-30(16)18)14-4-3-11(20)5-15(14)19(22,23)24/h3-5,7,10,12-13H,2,6,8-9H2,1H3,(H,26,28)/t12-,13?/m1/s1.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine has a molecular weight of 487.30 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-N-[(5R)-1-ethyl-5-fluoropiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine is sourced from PubChem (CID 169154111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).