1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H28F3N7O — CID 86766759

About 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766759) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 86766759
• Molecular Formula: C25H28F3N7O
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.23
• IUPAC Name: 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: [H]/N=C/C(/C=N/C1CCN(CC)C1)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
• InChI: InChI=1S/C25H28F3N7O/c1-2-34-8-7-21(15-34)30-13-19(12-29)17-6-9-35-22(14-31-23(35)11-17)18-4-3-5-20(10-18)33-24(36)32-16-25(26,27)28/h3-6,9-14,19,21,29H,2,7-8,15-16H2,1H3,(H2,32,33,36)/b29-12+,30-13+
• InChIKey: GGNLVHVSLAECJE-GTBNVNCYSA-N
• XLogP: 4.58
• TPSA: 97.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766759) is 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is [H]/N=C/C(/C=N/C1CCN(CC)C1)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.

What is the InChIKey of 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is GGNLVHVSLAECJE-GTBNVNCYSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-2-34-8-7-21(15-34)30-13-19(12-29)17-6-9-35-22(14-31-23(35)11-17)18-4-3-5-20(10-18)33-24(36)32-16-25(26,27)28/h3-6,9-14,19,21,29H,2,7-8,15-16H2,1H3,(H2,32,33,36)/b29-12+,30-13+.

What are the key properties of 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 499.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-(1-ethylpyrrolidin-3-yl)imino-3-iminopropan-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).