[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H18BrN7O2 — CID 100612058

IUPAC[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)O[C@H](C)c2nc3ncc(Br)cc3[nH]2)[C@H](C)n2ncnc2N1C
InChIInChI=1S/C17H18BrN7O2/c1-8-13(9(2)25-17(24(8)4)20-7-21-25)16(26)27-10(3)14-22-12-5-11(18)6-19-15(12)23-14/h5-7,9-10H,1-4H3,(H,19,22,23)/t9-,10+/m0/s1
InChIKeyJHLAHBWRBFFXBQ-VHSXEESVSA-N
MW432.28 g/mol
LogP2.90
Rot. Bonds3

About [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 100612058) has the molecular formula C17H18BrN7O2 and a molecular weight of 432.28 g/mol. Its IUPAC name is [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID100612058
Molecular FormulaC17H18BrN7O2
Molecular Weight432.28 g/mol
Exact Mass431.07
IUPAC Name[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)O[C@H](C)c2nc3ncc(Br)cc3[nH]2)[C@H](C)n2ncnc2N1C
InChIInChI=1S/C17H18BrN7O2/c1-8-13(9(2)25-17(24(8)4)20-7-21-25)16(26)27-10(3)14-22-12-5-11(18)6-19-15(12)23-14/h5-7,9-10H,1-4H3,(H,19,22,23)/t9-,10+/m0/s1
InChIKeyJHLAHBWRBFFXBQ-VHSXEESVSA-N
XLogP2.90
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 100612058) is [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)O[C@H](C)c2nc3ncc(Br)cc3[nH]2)[C@H](C)n2ncnc2N1C.
What is the InChIKey of [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is JHLAHBWRBFFXBQ-VHSXEESVSA-N. The full InChI is InChI=1S/C17H18BrN7O2/c1-8-13(9(2)25-17(24(8)4)20-7-21-25)16(26)27-10(3)14-22-12-5-11(18)6-19-15(12)23-14/h5-7,9-10H,1-4H3,(H,19,22,23)/t9-,10+/m0/s1.
What are the key properties of [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 432.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (7S)-4,5,7-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 100612058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).