[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate

C30H32F3N3O2 — CID 3565793

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C30H32F3N3O2/c1-19-15-16-36-24(17-19)34-25(26(36)35-29(5,6)18-28(2,3)4)22-9-7-8-10-23(22)38-27(37)20-11-13-21(14-12-20)30(31,32)33/h7-17,35H,18H2,1-6H3
InChIKeyUSUNDILBVNKFPP-UHFFFAOYSA-N
MW523.60 g/mol
LogP8.17
Rot. Bonds6

About [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 3565793) has the molecular formula C30H32F3N3O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate
PubChem CID3565793
Molecular FormulaC30H32F3N3O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C30H32F3N3O2/c1-19-15-16-36-24(17-19)34-25(26(36)35-29(5,6)18-28(2,3)4)22-9-7-8-10-23(22)38-27(37)20-11-13-21(14-12-20)30(31,32)33/h7-17,35H,18H2,1-6H3
InChIKeyUSUNDILBVNKFPP-UHFFFAOYSA-N
XLogP8.17
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 58.17
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-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate (CID 3565793) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate is Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is USUNDILBVNKFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O2/c1-19-15-16-36-24(17-19)34-25(26(36)35-29(5,6)18-28(2,3)4)22-9-7-8-10-23(22)38-27(37)20-11-13-21(14-12-20)30(31,32)33/h7-17,35H,18H2,1-6H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 523.60 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 3565793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).