1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea

C24H30F3N5OS — CID 174220587

About 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea

1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea (PubChem CID 174220587) has the molecular formula C24H30F3N5OS and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
• PubChem CID: 174220587
• Molecular Formula: C24H30F3N5OS
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.21
• IUPAC Name: 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea
• SMILES: CCC(CCC(F)(F)F)NC(=O)N(CC)[C@H](C)c1cccc(-c2cn3ccnc3c(SC)n2)c1
• InChI: InChI=1S/C24H30F3N5OS/c1-5-19(10-11-24(25,26)27)29-23(33)32(6-2)16(3)17-8-7-9-18(14-17)20-15-31-13-12-28-21(31)22(30-20)34-4/h7-9,12-16,19H,5-6,10-11H2,1-4H3,(H,29,33)/t16-,19?/m1/s1
• InChIKey: MNQFBTPYZRVMRO-VTBWFHPJSA-N
• XLogP: 6.33
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea?

The IUPAC name of 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea (CID 174220587) is 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea.

What is the SMILES notation for 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea?

The canonical SMILES for 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea is CCC(CCC(F)(F)F)NC(=O)N(CC)[C@H](C)c1cccc(-c2cn3ccnc3c(SC)n2)c1.

What is the InChIKey of 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea?

The InChIKey is MNQFBTPYZRVMRO-VTBWFHPJSA-N. The full InChI is InChI=1S/C24H30F3N5OS/c1-5-19(10-11-24(25,26)27)29-23(33)32(6-2)16(3)17-8-7-9-18(14-17)20-15-31-13-12-28-21(31)22(30-20)34-4/h7-9,12-16,19H,5-6,10-11H2,1-4H3,(H,29,33)/t16-,19?/m1/s1.

What are the key properties of 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea?

1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea has a molecular weight of 493.60 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[(1R)-1-[3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-(6,6,6-trifluorohexan-3-yl)urea is sourced from PubChem (CID 174220587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).