1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid

C19H16F2N6O3 — CID 169273963

About 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid

1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid (PubChem CID 169273963) has the molecular formula C19H16F2N6O3 and a molecular weight of 414.37 g/mol. Its IUPAC name is 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid
• PubChem CID: 169273963
• Molecular Formula: C19H16F2N6O3
• Molecular Weight: 414.37 g/mol
• Exact Mass: 414.13
• IUPAC Name: 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(c2nnc(-c3cnc(NC4Cc5cc(F)c(F)cc5C4)nc3)o2)C1
• InChI: InChI=1S/C19H16F2N6O3/c20-14-3-9-1-13(2-10(9)4-15(14)21)24-18-22-5-11(6-23-18)16-25-26-19(30-16)27-7-12(8-27)17(28)29/h3-6,12-13H,1-2,7-8H2,(H,28,29)(H,22,23,24)
• InChIKey: BNPMVEJEQDYBPK-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 117.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.37
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid (CID 169273963) is 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2nnc(-c3cnc(NC4Cc5cc(F)c(F)cc5C4)nc3)o2)C1.

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

The InChIKey is BNPMVEJEQDYBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O3/c20-14-3-9-1-13(2-10(9)4-15(14)21)24-18-22-5-11(6-23-18)16-25-26-19(30-16)27-7-12(8-27)17(28)29/h3-6,12-13H,1-2,7-8H2,(H,28,29)(H,22,23,24).

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

1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid has a molecular weight of 414.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 169273963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).