2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol

C19H21BrF2N6O2 — CID 176769576

IUPAC2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
SMILESOCCN1CCC[C@@H](Nc2nnc(-c3ccc(Br)cc3OC(F)F)c3cncn23)C1
InChIInChI=1S/C19H21BrF2N6O2/c20-12-3-4-14(16(8-12)30-18(21)22)17-15-9-23-11-28(15)19(26-25-17)24-13-2-1-5-27(10-13)6-7-29/h3-4,8-9,11,13,18,29H,1-2,5-7,10H2,(H,24,26)/t13-/m1/s1
InChIKeySPESIBJEVXHTMO-CYBMUJFWSA-N
MW483.32 g/mol
LogP3.02
Rot. Bonds7

About 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol

2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol (PubChem CID 176769576) has the molecular formula C19H21BrF2N6O2 and a molecular weight of 483.32 g/mol. Its IUPAC name is 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
PubChem CID176769576
Molecular FormulaC19H21BrF2N6O2
Molecular Weight483.32 g/mol
Exact Mass482.09
IUPAC Name2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol
SMILESOCCN1CCC[C@@H](Nc2nnc(-c3ccc(Br)cc3OC(F)F)c3cncn23)C1
InChIInChI=1S/C19H21BrF2N6O2/c20-12-3-4-14(16(8-12)30-18(21)22)17-15-9-23-11-28(15)19(26-25-17)24-13-2-1-5-27(10-13)6-7-29/h3-4,8-9,11,13,18,29H,1-2,5-7,10H2,(H,24,26)/t13-/m1/s1
InChIKeySPESIBJEVXHTMO-CYBMUJFWSA-N
XLogP3.02
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol (CID 176769576) is 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol is OCCN1CCC[C@@H](Nc2nnc(-c3ccc(Br)cc3OC(F)F)c3cncn23)C1.
What is the InChIKey of 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol?
The InChIKey is SPESIBJEVXHTMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21BrF2N6O2/c20-12-3-4-14(16(8-12)30-18(21)22)17-15-9-23-11-28(15)19(26-25-17)24-13-2-1-5-27(10-13)6-7-29/h3-4,8-9,11,13,18,29H,1-2,5-7,10H2,(H,24,26)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol?
2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol has a molecular weight of 483.32 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[1-[4-bromo-2-(difluoromethoxy)phenyl]imidazo[1,5-d][1,2,4]triazin-4-yl]amino]piperidin-1-yl]ethanol is sourced from PubChem (CID 176769576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).