1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C24H23F3N6O2 — CID 58080732

About 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 58080732) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 58080732
• Molecular Formula: C24H23F3N6O2
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.18
• IUPAC Name: 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)CCCCc4cnc[nH]4)ccn23)c1
• InChI: InChI=1S/C24H23F3N6O2/c25-24(26,27)14-30-23(35)32-18-6-3-4-16(10-18)20-13-29-22-11-17(8-9-33(20)22)21(34)7-2-1-5-19-12-28-15-31-19/h3-4,6,8-13,15H,1-2,5,7,14H2,(H,28,31)(H2,30,32,35)
• InChIKey: HGYIQNPQJXEKAW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 58080732) is 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)CCCCc4cnc[nH]4)ccn23)c1.

What is the InChIKey of 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is HGYIQNPQJXEKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c25-24(26,27)14-30-23(35)32-18-6-3-4-16(10-18)20-13-29-22-11-17(8-9-33(20)22)21(34)7-2-1-5-19-12-28-15-31-19/h3-4,6,8-13,15H,1-2,5,7,14H2,(H,28,31)(H2,30,32,35).

What are the key properties of 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 484.48 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[5-(1H-imidazol-5-yl)pentanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 58080732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).