1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C22H24F5N7O3 — CID 170788800

About 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788800) has the molecular formula C22H24F5N7O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 170788800
• Molecular Formula: C22H24F5N7O3
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.19
• IUPAC Name: 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: COCc1cc2nc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)C(F)(F)C3)cnc2[nH]1
• InChI: InChI=1S/C22H24F5N7O3/c1-32-9-12(22(25,26)27)6-15(19(32)35)31-20(36)33(2)16-4-5-34(11-21(16,23)24)17-8-28-18-14(30-17)7-13(29-18)10-37-3/h6-9,16H,4-5,10-11H2,1-3H3,(H,28,29)(H,31,36)
• InChIKey: WKULJJYNXRIFDA-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788800) is 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is COCc1cc2nc(N3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)C(F)(F)C3)cnc2[nH]1.

What is the InChIKey of 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is WKULJJYNXRIFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N7O3/c1-32-9-12(22(25,26)27)6-15(19(32)35)31-20(36)33(2)16-4-5-34(11-21(16,23)24)17-8-28-18-14(30-17)7-13(29-18)10-37-3/h6-9,16H,4-5,10-11H2,1-3H3,(H,28,29)(H,31,36).

What are the key properties of 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?

1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 529.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-difluoro-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).