3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one

C33H30FN7O4 — CID 123400620

About 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one

3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one (PubChem CID 123400620) has the molecular formula C33H30FN7O4 and a molecular weight of 607.65 g/mol. Its IUPAC name is 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one
• PubChem CID: 123400620
• Molecular Formula: C33H30FN7O4
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.23
• IUPAC Name: 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one
• SMILES: CC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)no4)c(F)cc3Cn3cnccc3=O)cc2)nn1
• InChI: InChI=1S/C33H30FN7O4/c1-19(2)27-9-10-28(38-37-27)20-3-7-24(8-4-20)44-29-15-25(26(34)13-21(29)16-40-18-35-12-11-30(40)42)33-36-32(39-45-33)22-14-31(43)41(17-22)23-5-6-23/h3-4,7-13,15,18-19,22-23H,5-6,14,16-17H2,1-2H3
• InChIKey: BRHLCXBRAHYYGN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 129.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one?

The IUPAC name of 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one (CID 123400620) is 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one.

What is the SMILES notation for 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one?

The canonical SMILES for 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one is CC(C)c1ccc(-c2ccc(Oc3cc(-c4nc(C5CC(=O)N(C6CC6)C5)no4)c(F)cc3Cn3cnccc3=O)cc2)nn1.

What is the InChIKey of 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one?

The InChIKey is BRHLCXBRAHYYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O4/c1-19(2)27-9-10-28(38-37-27)20-3-7-24(8-4-20)44-29-15-25(26(34)13-21(29)16-40-18-35-12-11-30(40)42)33-36-32(39-45-33)22-14-31(43)41(17-22)23-5-6-23/h3-4,7-13,15,18-19,22-23H,5-6,14,16-17H2,1-2H3.

What are the key properties of 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one?

3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one has a molecular weight of 607.65 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-5-fluoro-2-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 123400620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).