3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid

C28H21ClF3N3O3 — CID 123596317

About 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid

3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid (PubChem CID 123596317) has the molecular formula C28H21ClF3N3O3 and a molecular weight of 539.94 g/mol. Its IUPAC name is 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
• PubChem CID: 123596317
• Molecular Formula: C28H21ClF3N3O3
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.12
• IUPAC Name: 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc(C(=C(c2ncc(OC(F)(F)F)cc2Cl)C2CCC2)c2ccc3nccn3c2)cc1
• InChI: InChI=1S/C28H21ClF3N3O3/c29-22-14-21(38-28(30,31)32)15-34-27(22)26(18-2-1-3-18)25(20-9-10-23-33-12-13-35(23)16-20)19-7-4-17(5-8-19)6-11-24(36)37/h4-16,18H,1-3H2,(H,36,37)
• InChIKey: FOFGJCXLMIIKRE-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid (CID 123596317) is 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=C(c2ncc(OC(F)(F)F)cc2Cl)C2CCC2)c2ccc3nccn3c2)cc1.

What is the InChIKey of 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?

The InChIKey is FOFGJCXLMIIKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N3O3/c29-22-14-21(38-28(30,31)32)15-34-27(22)26(18-2-1-3-18)25(20-9-10-23-33-12-13-35(23)16-20)19-7-4-17(5-8-19)6-11-24(36)37/h4-16,18H,1-3H2,(H,36,37).

What are the key properties of 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid?

3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid has a molecular weight of 539.94 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-2-cyclobutyl-1-imidazo[1,2-a]pyridin-6-ylethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123596317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).