tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C24H26BrClFN3O3 — CID 166775129

IUPACtert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCc1ccn2c(CC3CN(C(=O)OC(C)(C)C)CCO3)c(-c3cc(F)c(Br)cc3Cl)nc2c1
InChIInChI=1S/C24H26BrClFN3O3/c1-14-5-6-30-20(10-15-13-29(7-8-32-15)23(31)33-24(2,3)4)22(28-21(30)9-14)16-11-19(27)17(25)12-18(16)26/h5-6,9,11-12,15H,7-8,10,13H2,1-4H3
InChIKeyNUFISTHREMVOOQ-UHFFFAOYSA-N
MW538.85 g/mol
LogP6.04
Rot. Bonds3

About tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 166775129) has the molecular formula C24H26BrClFN3O3 and a molecular weight of 538.85 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
PubChem CID166775129
Molecular FormulaC24H26BrClFN3O3
Molecular Weight538.85 g/mol
Exact Mass537.08
IUPAC Nametert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCc1ccn2c(CC3CN(C(=O)OC(C)(C)C)CCO3)c(-c3cc(F)c(Br)cc3Cl)nc2c1
InChIInChI=1S/C24H26BrClFN3O3/c1-14-5-6-30-20(10-15-13-29(7-8-32-15)23(31)33-24(2,3)4)22(28-21(30)9-14)16-11-19(27)17(25)12-18(16)26/h5-6,9,11-12,15H,7-8,10,13H2,1-4H3
InChIKeyNUFISTHREMVOOQ-UHFFFAOYSA-N
XLogP6.04
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.85
LogP ≤ 56.04
H-Bond Donors ≤ 50
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 tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 166775129) is tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is Cc1ccn2c(CC3CN(C(=O)OC(C)(C)C)CCO3)c(-c3cc(F)c(Br)cc3Cl)nc2c1.
What is the InChIKey of tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The InChIKey is NUFISTHREMVOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClFN3O3/c1-14-5-6-30-20(10-15-13-29(7-8-32-15)23(31)33-24(2,3)4)22(28-21(30)9-14)16-11-19(27)17(25)12-18(16)26/h5-6,9,11-12,15H,7-8,10,13H2,1-4H3.
What are the key properties of tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 538.85 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 166775129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).