methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate

C21H20F2N6O3 — CID 169273943

About methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate

methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate (PubChem CID 169273943) has the molecular formula C21H20F2N6O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate
• PubChem CID: 169273943
• Molecular Formula: C21H20F2N6O3
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.16
• IUPAC Name: methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate
• SMILES: COC(=O)C1CCN(c2nnc(-c3cnc(NC4Cc5cc(F)c(F)cc5C4)nc3)o2)C1
• InChI: InChI=1S/C21H20F2N6O3/c1-31-19(30)11-2-3-29(10-11)21-28-27-18(32-21)14-8-24-20(25-9-14)26-15-4-12-6-16(22)17(23)7-13(12)5-15/h6-9,11,15H,2-5,10H2,1H3,(H,24,25,26)
• InChIKey: AZWKHFTVRHJDMN-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 106.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate?

The IUPAC name of methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate (CID 169273943) is methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate?

The canonical SMILES for methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2nnc(-c3cnc(NC4Cc5cc(F)c(F)cc5C4)nc3)o2)C1.

What is the InChIKey of methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate?

The InChIKey is AZWKHFTVRHJDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c1-31-19(30)11-2-3-29(10-11)21-28-27-18(32-21)14-8-24-20(25-9-14)26-15-4-12-6-16(22)17(23)7-13(12)5-15/h6-9,11,15H,2-5,10H2,1H3,(H,24,25,26).

What are the key properties of methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate?

methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate has a molecular weight of 442.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 169273943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).