1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea

C22H25F6N7O3 — CID 174220268

About 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea

1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea (PubChem CID 174220268) has the molecular formula C22H25F6N7O3 and a molecular weight of 549.48 g/mol. Its IUPAC name is 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea
• PubChem CID: 174220268
• Molecular Formula: C22H25F6N7O3
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.19
• IUPAC Name: 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea
• SMILES: CCN(C(=O)NC(CCCF)C(F)F)C(c1cc(-c2cn3ncnc3c(OC)n2)c(OC)cn1)C(F)(F)F
• InChI: InChI=1S/C22H25F6N7O3/c1-4-34(21(36)33-13(18(24)25)6-5-7-23)17(22(26,27)28)14-8-12(16(37-2)9-29-14)15-10-35-19(30-11-31-35)20(32-15)38-3/h8-11,13,17-18H,4-7H2,1-3H3,(H,33,36)
• InChIKey: YAFGGUPOOMASIJ-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea?

The IUPAC name of 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea (CID 174220268) is 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea.

What is the SMILES notation for 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea?

The canonical SMILES for 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea is CCN(C(=O)NC(CCCF)C(F)F)C(c1cc(-c2cn3ncnc3c(OC)n2)c(OC)cn1)C(F)(F)F.

What is the InChIKey of 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea?

The InChIKey is YAFGGUPOOMASIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N7O3/c1-4-34(21(36)33-13(18(24)25)6-5-7-23)17(22(26,27)28)14-8-12(16(37-2)9-29-14)15-10-35-19(30-11-31-35)20(32-15)38-3/h8-11,13,17-18H,4-7H2,1-3H3,(H,33,36).

What are the key properties of 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea?

1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea has a molecular weight of 549.48 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-(1,1,5-trifluoropentan-2-yl)urea is sourced from PubChem (CID 174220268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).