[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate

C27H26FN3O3 — CID 3424923

IUPAC[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C27H26FN3O3/c1-33-23-17-18(14-15-22(23)34-27(32)20-11-5-6-12-21(20)28)25-26(29-19-9-3-2-4-10-19)31-16-8-7-13-24(31)30-25/h5-8,11-17,19,29H,2-4,9-10H2,1H3
InChIKeyAWYIUAQIDRLIDE-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.11
Rot. Bonds6

About [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate

[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate (PubChem CID 3424923) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate
PubChem CID3424923
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C27H26FN3O3/c1-33-23-17-18(14-15-22(23)34-27(32)20-11-5-6-12-21(20)28)25-26(29-19-9-3-2-4-10-19)31-16-8-7-13-24(31)30-25/h5-8,11-17,19,29H,2-4,9-10H2,1H3
InChIKeyAWYIUAQIDRLIDE-UHFFFAOYSA-N
XLogP6.11
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate?
The IUPAC name of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate (CID 3424923) is [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate is COc1cc(-c2nc3ccccn3c2NC2CCCCC2)ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate?
The InChIKey is AWYIUAQIDRLIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-33-23-17-18(14-15-22(23)34-27(32)20-11-5-6-12-21(20)28)25-26(29-19-9-3-2-4-10-19)31-16-8-7-13-24(31)30-25/h5-8,11-17,19,29H,2-4,9-10H2,1H3.
What are the key properties of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate?
[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 459.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 3424923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).