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

C23H25F8N7O3 — CID 174220546

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

1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (PubChem CID 174220546) has the molecular formula C23H25F8N7O3 and a molecular weight of 599.48 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
• PubChem CID: 174220546
• Molecular Formula: C23H25F8N7O3
• Molecular Weight: 599.48 g/mol
• Exact Mass: 599.19
• IUPAC Name: 1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
• SMILES: CCC(CCC(F)(F)F)NC(=O)N(CC(F)F)C(c1cc(-c2cn3ncnc3c(OC)n2)c(OC)cn1)C(F)(F)F
• InChI: InChI=1S/C23H25F8N7O3/c1-4-12(5-6-22(26,27)28)35-21(39)37(10-17(24)25)18(23(29,30)31)14-7-13(16(40-2)8-32-14)15-9-38-19(33-11-34-38)20(36-15)41-3/h7-9,11-12,17-18H,4-6,10H2,1-3H3,(H,35,39)
• InChIKey: JNUPLLFCXFNNSW-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.48
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (CID 174220546) is 1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea.

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

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

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

The InChIKey is JNUPLLFCXFNNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F8N7O3/c1-4-12(5-6-22(26,27)28)35-21(39)37(10-17(24)25)18(23(29,30)31)14-7-13(16(40-2)8-32-14)15-9-38-19(33-11-34-38)20(36-15)41-3/h7-9,11-12,17-18H,4-6,10H2,1-3H3,(H,35,39).

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

1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea has a molecular weight of 599.48 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-3-(6,6,6-trifluorohexan-3-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 174220546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).