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

C20H20F5N7O2 — CID 170788701

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

1-[(4R)-3,3-difluoro-1-(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 170788701) has the molecular formula C20H20F5N7O2 and a molecular weight of 485.42 g/mol. Its IUPAC name is 1-[(4R)-3,3-difluoro-1-(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-[(4R)-3,3-difluoro-1-(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: 170788701
• Molecular Formula: C20H20F5N7O2
• Molecular Weight: 485.42 g/mol
• Exact Mass: 485.16
• IUPAC Name: 1-[(4R)-3,3-difluoro-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@@H]1CCN(c2cnc3[nH]ccc3n2)CC1(F)F
• InChI: InChI=1S/C20H20F5N7O2/c1-30-9-11(20(23,24)25)7-13(17(30)33)29-18(34)31(2)14-4-6-32(10-19(14,21)22)15-8-27-16-12(28-15)3-5-26-16/h3,5,7-9,14H,4,6,10H2,1-2H3,(H,26,27)(H,29,34)/t14-/m1/s1
• InChIKey: FGNMSNIRQBCDHJ-CQSZACIVSA-N
• XLogP: 3.05
• TPSA: 99.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,3-difluoro-1-(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-[(4R)-3,3-difluoro-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788701) is 1-[(4R)-3,3-difluoro-1-(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-[(4R)-3,3-difluoro-1-(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-[(4R)-3,3-difluoro-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@@H]1CCN(c2cnc3[nH]ccc3n2)CC1(F)F.

What is the InChIKey of 1-[(4R)-3,3-difluoro-1-(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 FGNMSNIRQBCDHJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20F5N7O2/c1-30-9-11(20(23,24)25)7-13(17(30)33)29-18(34)31(2)14-4-6-32(10-19(14,21)22)15-8-27-16-12(28-15)3-5-26-16/h3,5,7-9,14H,4,6,10H2,1-2H3,(H,26,27)(H,29,34)/t14-/m1/s1.

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

1-[(4R)-3,3-difluoro-1-(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 485.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-3,3-difluoro-1-(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 170788701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).