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

C20H21F2N7O2 — CID 169273985

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

4-[5-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-1,3,4-oxadiazol-2-yl]-1-[3-(2H-triazol-4-yl)azetidin-1-yl]butan-1-one (PubChem CID 169273985) has the molecular formula C20H21F2N7O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-[5-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-1,3,4-oxadiazol-2-yl]-1-[3-(2H-triazol-4-yl)azetidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[5-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-1,3,4-oxadiazol-2-yl]-1-[3-(2H-triazol-4-yl)azetidin-1-yl]butan-1-one
• PubChem CID: 169273985
• Molecular Formula: C20H21F2N7O2
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.17
• IUPAC Name: 4-[5-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-1,3,4-oxadiazol-2-yl]-1-[3-(2H-triazol-4-yl)azetidin-1-yl]butan-1-one
• SMILES: O=C(CCCc1nnc(NC2Cc3cc(F)c(F)cc3C2)o1)N1CC(c2cn[nH]n2)C1
• InChI: InChI=1S/C20H21F2N7O2/c21-15-6-11-4-14(5-12(11)7-16(15)22)24-20-27-26-18(31-20)2-1-3-19(30)29-9-13(10-29)17-8-23-28-25-17/h6-8,13-14H,1-5,9-10H2,(H,24,27)(H,23,25,28)
• InChIKey: JSVWXDZTSUSVCC-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 112.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-1,3,4-oxadiazol-2-yl]-1-[3-(2H-triazol-4-yl)azetidin-1-yl]butan-1-one (CID 169273985) is 4-[5-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-1,3,4-oxadiazol-2-yl]-1-[3-(2H-triazol-4-yl)azetidin-1-yl]butan-1-one.

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

The canonical SMILES for 4-[5-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-1,3,4-oxadiazol-2-yl]-1-[3-(2H-triazol-4-yl)azetidin-1-yl]butan-1-one is O=C(CCCc1nnc(NC2Cc3cc(F)c(F)cc3C2)o1)N1CC(c2cn[nH]n2)C1.

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

The InChIKey is JSVWXDZTSUSVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O2/c21-15-6-11-4-14(5-12(11)7-16(15)22)24-20-27-26-18(31-20)2-1-3-19(30)29-9-13(10-29)17-8-23-28-25-17/h6-8,13-14H,1-5,9-10H2,(H,24,27)(H,23,25,28).

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

4-[5-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-1,3,4-oxadiazol-2-yl]-1-[3-(2H-triazol-4-yl)azetidin-1-yl]butan-1-one has a molecular weight of 429.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]-1,3,4-oxadiazol-2-yl]-1-[3-(2H-triazol-4-yl)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 169273985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).