3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

C26H20ClF3N4O3 — CID 129032162

About 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one

3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 129032162) has the molecular formula C26H20ClF3N4O3 and a molecular weight of 528.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
• PubChem CID: 129032162
• Molecular Formula: C26H20ClF3N4O3
• Molecular Weight: 528.92 g/mol
• Exact Mass: 528.12
• IUPAC Name: 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one
• SMILES: C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c3cnccc32)C1
• InChI: InChI=1S/C26H20ClF3N4O3/c1-2-24(35)32-11-9-18(15-32)34-21-8-10-31-14-22(21)33(25(34)36)17-6-7-23(20(27)13-17)37-19-5-3-4-16(12-19)26(28,29)30/h2-8,10,12-14,18H,1,9,11,15H2
• InChIKey: GGBAJDKETAJIKK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 69.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?

The IUPAC name of 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 129032162) is 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one.

What is the SMILES notation for 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?

The canonical SMILES for 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c3cnccc32)C1.

What is the InChIKey of 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?

The InChIKey is GGBAJDKETAJIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O3/c1-2-24(35)32-11-9-18(15-32)34-21-8-10-31-14-22(21)33(25(34)36)17-6-7-23(20(27)13-17)37-19-5-3-4-16(12-19)26(28,29)30/h2-8,10,12-14,18H,1,9,11,15H2.

What are the key properties of 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one?

3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 528.92 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 129032162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).