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

C29H32FN3O2 — CID 3875003

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3cccc(F)c3)nc2c1
InChIInChI=1S/C29H32FN3O2/c1-19-14-15-33-24(16-19)31-25(26(33)32-29(5,6)18-28(2,3)4)22-12-7-8-13-23(22)35-27(34)20-10-9-11-21(30)17-20/h7-17,32H,18H2,1-6H3
InChIKeyMYGOZWPGWNPTMH-UHFFFAOYSA-N
MW473.59 g/mol
LogP7.29
Rot. Bonds6

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

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate (PubChem CID 3875003) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate
PubChem CID3875003
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3cccc(F)c3)nc2c1
InChIInChI=1S/C29H32FN3O2/c1-19-14-15-33-24(16-19)31-25(26(33)32-29(5,6)18-28(2,3)4)22-12-7-8-13-23(22)35-27(34)20-10-9-11-21(30)17-20/h7-17,32H,18H2,1-6H3
InChIKeyMYGOZWPGWNPTMH-UHFFFAOYSA-N
XLogP7.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 57.29
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] 3-fluorobenzoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate (CID 3875003) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate is Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3cccc(F)c3)nc2c1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate?
The InChIKey is MYGOZWPGWNPTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-19-14-15-33-24(16-19)31-25(26(33)32-29(5,6)18-28(2,3)4)22-12-7-8-13-23(22)35-27(34)20-10-9-11-21(30)17-20/h7-17,32H,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] 3-fluorobenzoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-fluorobenzoate has a molecular weight of 473.59 g/mol, XLogP of 7.29, 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] 3-fluorobenzoate is sourced from PubChem (CID 3875003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).