1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H29F3N6O — CID 143706985

About 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 143706985) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 143706985
• Molecular Formula: C25H29F3N6O
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.24
• IUPAC Name: 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CC/C=C(/N=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(C)CC
• InChI: InChI=1S/C25H29F3N6O/c1-4-7-20(16(3)5-2)33-23(29)18-10-11-34-21(14-30-22(34)13-18)17-8-6-9-19(12-17)32-24(35)31-15-25(26,27)28/h6-14,16H,4-5,15H2,1-3H3,(H2,29,33)(H2,31,32,35)/b20-7+
• InChIKey: DALKQLOTRDXDBS-IFRROFPPSA-N
• XLogP: 5.73
• TPSA: 96.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 143706985) is 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC/C=C(/N=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(C)CC.

What is the InChIKey of 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is DALKQLOTRDXDBS-IFRROFPPSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-4-7-20(16(3)5-2)33-23(29)18-10-11-34-21(14-30-22(34)13-18)17-8-6-9-19(12-17)32-24(35)31-15-25(26,27)28/h6-14,16H,4-5,15H2,1-3H3,(H2,29,33)(H2,31,32,35)/b20-7+.

What are the key properties of 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 486.54 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[N'-[(E)-5-methylhept-3-en-4-yl]carbamimidoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 143706985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).