[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate

C29H30F3N3O2 — CID 45488249

IUPAC[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2cccc(C(F)(F)F)c2)nc2ccccn12
InChIInChI=1S/C29H30F3N3O2/c1-27(2,3)18-28(4,5)34-25-24(33-23-15-8-9-16-35(23)25)21-13-6-7-14-22(21)37-26(36)19-11-10-12-20(17-19)29(30,31)32/h6-17,34H,18H2,1-5H3
InChIKeyPEHQJRMXGWWBGM-UHFFFAOYSA-N
MW509.57 g/mol
LogP7.87
Rot. Bonds6

About [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 45488249) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate
PubChem CID45488249
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate
SMILESCC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2cccc(C(F)(F)F)c2)nc2ccccn12
InChIInChI=1S/C29H30F3N3O2/c1-27(2,3)18-28(4,5)34-25-24(33-23-15-8-9-16-35(23)25)21-13-6-7-14-22(21)37-26(36)19-11-10-12-20(17-19)29(30,31)32/h6-17,34H,18H2,1-5H3
InChIKeyPEHQJRMXGWWBGM-UHFFFAOYSA-N
XLogP7.87
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate (CID 45488249) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate is CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2cccc(C(F)(F)F)c2)nc2ccccn12.
What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is PEHQJRMXGWWBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-27(2,3)18-28(4,5)34-25-24(33-23-15-8-9-16-35(23)25)21-13-6-7-14-22(21)37-26(36)19-11-10-12-20(17-19)29(30,31)32/h6-17,34H,18H2,1-5H3.
What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate?
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 509.57 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 45488249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).