1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea

C25H30ClF3N4O2 — CID 174220523

About 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea

1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea (PubChem CID 174220523) has the molecular formula C25H30ClF3N4O2 and a molecular weight of 510.99 g/mol. Its IUPAC name is 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea.

Molecular Properties

• Compound Name: 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea
• PubChem CID: 174220523
• Molecular Formula: C25H30ClF3N4O2
• Molecular Weight: 510.99 g/mol
• Exact Mass: 510.20
• IUPAC Name: 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea
• SMILES: CCC(CCC(F)(F)F)NC(=O)N(CC)C(C)c1ccc(Cl)c(-c2cc(OC)c3nccn3c2)c1
• InChI: InChI=1S/C25H30ClF3N4O2/c1-5-19(9-10-25(27,28)29)31-24(34)33(6-2)16(3)17-7-8-21(26)20(13-17)18-14-22(35-4)23-30-11-12-32(23)15-18/h7-8,11-16,19H,5-6,9-10H2,1-4H3,(H,31,34)
• InChIKey: BEJJLYRYKWKKOW-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea?

The IUPAC name of 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea (CID 174220523) is 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea.

What is the SMILES notation for 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea?

The canonical SMILES for 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea is CCC(CCC(F)(F)F)NC(=O)N(CC)C(C)c1ccc(Cl)c(-c2cc(OC)c3nccn3c2)c1.

What is the InChIKey of 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea?

The InChIKey is BEJJLYRYKWKKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N4O2/c1-5-19(9-10-25(27,28)29)31-24(34)33(6-2)16(3)17-7-8-21(26)20(13-17)18-14-22(35-4)23-30-11-12-32(23)15-18/h7-8,11-16,19H,5-6,9-10H2,1-4H3,(H,31,34).

What are the key properties of 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea?

1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea has a molecular weight of 510.99 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-chloro-3-(8-methoxyimidazo[1,2-a]pyridin-6-yl)phenyl]ethyl]-1-ethyl-3-(6,6,6-trifluorohexan-3-yl)urea is sourced from PubChem (CID 174220523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).