[6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate

C16H10BrF3N2O4 — CID 118485053

IUPAC[6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate
SMILESCc1nc2c(OCc3c(F)ccc(F)c3F)cc(Br)cn2c1OC(=O)O
InChIInChI=1S/C16H10BrF3N2O4/c1-7-15(26-16(23)24)22-5-8(17)4-12(14(22)21-7)25-6-9-10(18)2-3-11(19)13(9)20/h2-5H,6H2,1H3,(H,23,24)
InChIKeyYFMLRCAJHHPONL-UHFFFAOYSA-N
MW431.16 g/mol
LogP4.46
Rot. Bonds4

About [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate

[6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate (PubChem CID 118485053) has the molecular formula C16H10BrF3N2O4 and a molecular weight of 431.16 g/mol. Its IUPAC name is [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate
PubChem CID118485053
Molecular FormulaC16H10BrF3N2O4
Molecular Weight431.16 g/mol
Exact Mass429.98
IUPAC Name[6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate
SMILESCc1nc2c(OCc3c(F)ccc(F)c3F)cc(Br)cn2c1OC(=O)O
InChIInChI=1S/C16H10BrF3N2O4/c1-7-15(26-16(23)24)22-5-8(17)4-12(14(22)21-7)25-6-9-10(18)2-3-11(19)13(9)20/h2-5H,6H2,1H3,(H,23,24)
InChIKeyYFMLRCAJHHPONL-UHFFFAOYSA-N
XLogP4.46
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.16
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate?
The IUPAC name of [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate (CID 118485053) is [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate is Cc1nc2c(OCc3c(F)ccc(F)c3F)cc(Br)cn2c1OC(=O)O.
What is the InChIKey of [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate?
The InChIKey is YFMLRCAJHHPONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O4/c1-7-15(26-16(23)24)22-5-8(17)4-12(14(22)21-7)25-6-9-10(18)2-3-11(19)13(9)20/h2-5H,6H2,1H3,(H,23,24).
What are the key properties of [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate?
[6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate has a molecular weight of 431.16 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-methyl-8-[(2,3,6-trifluorophenyl)methoxy]imidazo[1,2-a]pyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 118485053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).