[4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C27H28F2N8O3 — CID 169273968

About [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 169273968) has the molecular formula C27H28F2N8O3 and a molecular weight of 550.57 g/mol. Its IUPAC name is [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 169273968
• Molecular Formula: C27H28F2N8O3
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.23
• IUPAC Name: [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCn1cc(C2CN(c3nnc(-c4ccc(NC5Cc6cc(F)c(F)cc6C5)nc4)o3)C2)nn1
• InChI: InChI=1S/C27H28F2N8O3/c1-27(2,3)25(38)39-14-37-13-22(32-35-37)18-11-36(12-18)26-34-33-24(40-26)15-4-5-23(30-10-15)31-19-6-16-8-20(28)21(29)9-17(16)7-19/h4-5,8-10,13,18-19H,6-7,11-12,14H2,1-3H3,(H,30,31)
• InChIKey: LZLPHFDAHNEODZ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 124.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 169273968) is [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(C2CN(c3nnc(-c4ccc(NC5Cc6cc(F)c(F)cc6C5)nc4)o3)C2)nn1.

What is the InChIKey of [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is LZLPHFDAHNEODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O3/c1-27(2,3)25(38)39-14-37-13-22(32-35-37)18-11-36(12-18)26-34-33-24(40-26)15-4-5-23(30-10-15)31-19-6-16-8-20(28)21(29)9-17(16)7-19/h4-5,8-10,13,18-19H,6-7,11-12,14H2,1-3H3,(H,30,31).

What are the key properties of [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate?

[4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 550.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[5-[6-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]azetidin-3-yl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169273968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).