(2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C24H23F4N5O2 — CID 171759522

About (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

(2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759522) has the molecular formula C24H23F4N5O2 and a molecular weight of 489.47 g/mol. Its IUPAC name is (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 171759522
• Molecular Formula: C24H23F4N5O2
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.18
• IUPAC Name: (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: NC1(c2ccc(C34CC(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)COC1
• InChI: InChI=1S/C24H23F4N5O2/c25-17-5-6-18(19(26)7-17)23(34,11-33-14-30-31-32-33)24(27,28)21-8-20(9-21,10-21)15-1-3-16(4-2-15)22(29)12-35-13-22/h1-7,14,34H,8-13,29H2/t20?,21?,23-/m0/s1
• InChIKey: RVLDLDXMUDUMGI-BBHUYCHWSA-N
• XLogP: 2.78
• TPSA: 99.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 171759522) is (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is NC1(c2ccc(C34CC(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)COC1.

What is the InChIKey of (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is RVLDLDXMUDUMGI-BBHUYCHWSA-N. The full InChI is InChI=1S/C24H23F4N5O2/c25-17-5-6-18(19(26)7-17)23(34,11-33-14-30-31-32-33)24(27,28)21-8-20(9-21,10-21)15-1-3-16(4-2-15)22(29)12-35-13-22/h1-7,14,34H,8-13,29H2/t20?,21?,23-/m0/s1.

What are the key properties of (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

(2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 489.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[3-[4-(3-aminooxetan-3-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).