8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride

C41H48Br2ClN19O3 — CID 161395222

IUPAC8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride
SMILESBrc1cccn2nc(Nc3cnn(Cc4cn(C5CCCCC5)nn4)c3)nc12.Brc1cccn2nc(Nc3cnn(Cc4cn(C5CCN(C6COC6)CC5)nn4)c3)nc12.Cl.O=C1COC1
InChIInChI=1S/C20H23BrN10O.C18H20BrN9.C3H4O2.ClH/c21-18-2-1-5-30-19(18)24-20(26-30)23-14-8-22-29(9-14)10-15-11-31(27-25-15)16-3-6-28(7-4-16)17-12-32-13-17;19-16-7-4-8-27-17(16)22-18(24-27)21-13-9-20-26(10-13)11-14-12-28(25-23-14)15-5-2-1-3-6-15;4-3-1-5-2-3;/h1-2,5,8-9,11,16-17H,3-4,6-7,10,12-13H2,(H,23,26);4,7-10,12,15H,1-3,5-6,11H2,(H,21,24);1-2H2;1H
InChIKeyFLNNQJDJFASGJV-UHFFFAOYSA-N
MW1050.23 g/mol
LogP5.69
Rot. Bonds11

About 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride

8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride (PubChem CID 161395222) has the molecular formula C41H48Br2ClN19O3 and a molecular weight of 1050.23 g/mol. Its IUPAC name is 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride.

Molecular Properties

Compound Name8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride
PubChem CID161395222
Molecular FormulaC41H48Br2ClN19O3
Molecular Weight1050.23 g/mol
Exact Mass1047.22
IUPAC Name8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride
SMILESBrc1cccn2nc(Nc3cnn(Cc4cn(C5CCCCC5)nn4)c3)nc12.Brc1cccn2nc(Nc3cnn(Cc4cn(C5CCN(C6COC6)CC5)nn4)c3)nc12.Cl.O=C1COC1
InChIInChI=1S/C20H23BrN10O.C18H20BrN9.C3H4O2.ClH/c21-18-2-1-5-30-19(18)24-20(26-30)23-14-8-22-29(9-14)10-15-11-31(27-25-15)16-3-6-28(7-4-16)17-12-32-13-17;19-16-7-4-8-27-17(16)22-18(24-27)21-13-9-20-26(10-13)11-14-12-28(25-23-14)15-5-2-1-3-6-15;4-3-1-5-2-3;/h1-2,5,8-9,11,16-17H,3-4,6-7,10,12-13H2,(H,23,26);4,7-10,12,15H,1-3,5-6,11H2,(H,21,24);1-2H2;1H
InChIKeyFLNNQJDJFASGJV-UHFFFAOYSA-N
XLogP5.69
TPSA220.27 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.23
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride?
The IUPAC name of 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride (CID 161395222) is 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride.
What is the SMILES notation for 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride?
The canonical SMILES for 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride is Brc1cccn2nc(Nc3cnn(Cc4cn(C5CCCCC5)nn4)c3)nc12.Brc1cccn2nc(Nc3cnn(Cc4cn(C5CCN(C6COC6)CC5)nn4)c3)nc12.Cl.O=C1COC1.
What is the InChIKey of 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride?
The InChIKey is FLNNQJDJFASGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN10O.C18H20BrN9.C3H4O2.ClH/c21-18-2-1-5-30-19(18)24-20(26-30)23-14-8-22-29(9-14)10-15-11-31(27-25-15)16-3-6-28(7-4-16)17-12-32-13-17;19-16-7-4-8-27-17(16)22-18(24-27)21-13-9-20-26(10-13)11-14-12-28(25-23-14)15-5-2-1-3-6-15;4-3-1-5-2-3;/h1-2,5,8-9,11,16-17H,3-4,6-7,10,12-13H2,(H,23,26);4,7-10,12,15H,1-3,5-6,11H2,(H,21,24);1-2H2;1H.
What are the key properties of 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride?
8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride has a molecular weight of 1050.23 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[1-[(1-cyclohexyltriazol-4-yl)methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-bromo-N-[1-[[1-[1-(oxetan-3-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;oxetan-3-one;hydrochloride is sourced from PubChem (CID 161395222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).