tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate

C14H15BrF2IN3O2 — CID 89036525

IUPACtert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)F)c1cc(Br)cn2c(I)cnc12
InChIInChI=1S/C14H15BrF2IN3O2/c1-14(2,3)23-13(22)20(7-10(16)17)9-4-8(15)6-21-11(18)5-19-12(9)21/h4-6,10H,7H2,1-3H3
InChIKeyWALZJRKIPACSOI-UHFFFAOYSA-N
MW502.10 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate

tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate (PubChem CID 89036525) has the molecular formula C14H15BrF2IN3O2 and a molecular weight of 502.10 g/mol. Its IUPAC name is tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate
PubChem CID89036525
Molecular FormulaC14H15BrF2IN3O2
Molecular Weight502.10 g/mol
Exact Mass500.94
IUPAC Nametert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)F)c1cc(Br)cn2c(I)cnc12
InChIInChI=1S/C14H15BrF2IN3O2/c1-14(2,3)23-13(22)20(7-10(16)17)9-4-8(15)6-21-11(18)5-19-12(9)21/h4-6,10H,7H2,1-3H3
InChIKeyWALZJRKIPACSOI-UHFFFAOYSA-N
XLogP4.71
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.10
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate (CID 89036525) is tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate is CC(C)(C)OC(=O)N(CC(F)F)c1cc(Br)cn2c(I)cnc12.
What is the InChIKey of tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate?
The InChIKey is WALZJRKIPACSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2IN3O2/c1-14(2,3)23-13(22)20(7-10(16)17)9-4-8(15)6-21-11(18)5-19-12(9)21/h4-6,10H,7H2,1-3H3.
What are the key properties of tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate?
tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate has a molecular weight of 502.10 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 89036525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).