4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one

C21H22F2N8O4 — CID 167004120

About 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one

4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 167004120) has the molecular formula C21H22F2N8O4 and a molecular weight of 488.46 g/mol. Its IUPAC name is 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one
• PubChem CID: 167004120
• Molecular Formula: C21H22F2N8O4
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.17
• IUPAC Name: 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one
• SMILES: CC(F)(F)COc1ccc(O[C@@H]2CCN(c3cnc(N4CC(n5cn[nH]c5=O)C4)nc3)C2=O)cn1
• InChI: InChI=1S/C21H22F2N8O4/c1-21(22,23)11-34-17-3-2-15(8-24-17)35-16-4-5-30(18(16)32)13-6-25-19(26-7-13)29-9-14(10-29)31-12-27-28-20(31)33/h2-3,6-8,12,14,16H,4-5,9-11H2,1H3,(H,28,33)/t16-/m1/s1
• InChIKey: AUOGXJUFJOETGW-MRXNPFEDSA-N
• XLogP: 1.04
• TPSA: 131.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one?

The IUPAC name of 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one (CID 167004120) is 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one is CC(F)(F)COc1ccc(O[C@@H]2CCN(c3cnc(N4CC(n5cn[nH]c5=O)C4)nc3)C2=O)cn1.

What is the InChIKey of 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one?

The InChIKey is AUOGXJUFJOETGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22F2N8O4/c1-21(22,23)11-34-17-3-2-15(8-24-17)35-16-4-5-30(18(16)32)13-6-25-19(26-7-13)29-9-14(10-29)31-12-27-28-20(31)33/h2-3,6-8,12,14,16H,4-5,9-11H2,1H3,(H,28,33)/t16-/m1/s1.

What are the key properties of 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one?

4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 488.46 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-[(3R)-3-[[6-(2,2-difluoropropoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]pyrimidin-2-yl]azetidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 167004120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).