[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate

C29H31BrFN3O3 — CID 42658934

IUPAC[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(-c2nc3ccc(Br)cn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C29H31BrFN3O3/c1-28(2,3)17-29(4,5)33-26-25(32-24-14-12-19(30)16-34(24)26)18-11-13-22(23(15-18)36-6)37-27(35)20-9-7-8-10-21(20)31/h7-16,33H,17H2,1-6H3
InChIKeyIXRSFXXFQAQHEY-UHFFFAOYSA-N
MW568.49 g/mol
LogP7.76
Rot. Bonds7

About [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate

[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate (PubChem CID 42658934) has the molecular formula C29H31BrFN3O3 and a molecular weight of 568.49 g/mol. Its IUPAC name is [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate
PubChem CID42658934
Molecular FormulaC29H31BrFN3O3
Molecular Weight568.49 g/mol
Exact Mass567.15
IUPAC Name[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(-c2nc3ccc(Br)cn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C29H31BrFN3O3/c1-28(2,3)17-29(4,5)33-26-25(32-24-14-12-19(30)16-34(24)26)18-11-13-22(23(15-18)36-6)37-27(35)20-9-7-8-10-21(20)31/h7-16,33H,17H2,1-6H3
InChIKeyIXRSFXXFQAQHEY-UHFFFAOYSA-N
XLogP7.76
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate
CID 5038944
[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4521142
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
CID 3958228
2-(3,4-dimethoxyphenyl)-6-methyl-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 3573491
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate
CID 5111233
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
CID 4266714
[4-[6-bromo-3-[(2-ethoxy-2-oxoethyl)amino]imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 3-methoxybenzoate
CID 42742879
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate
CID 42658980
6-bromo-2-pyridin-3-yl-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 3890399
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6279426
ethyl 2-[[6-bromo-2-[3-methoxy-4-(2-phenylmethoxyacetyl)oxyphenyl]imidazo[1,2-a]pyridin-3-yl]amino]acetate
CID 42742881
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate
CID 3928647

Frequently Asked Questions

What is the IUPAC name of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate?
The IUPAC name of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate (CID 42658934) is [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate is COc1cc(-c2nc3ccc(Br)cn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate?
The InChIKey is IXRSFXXFQAQHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrFN3O3/c1-28(2,3)17-29(4,5)33-26-25(32-24-14-12-19(30)16-34(24)26)18-11-13-22(23(15-18)36-6)37-27(35)20-9-7-8-10-21(20)31/h7-16,33H,17H2,1-6H3.
What are the key properties of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate?
[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 568.49 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 42658934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).