(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

C20H18F4N6O2 — CID 171759944

About (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759944) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 171759944
• Molecular Formula: C20H18F4N6O2
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.14
• IUPAC Name: (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• SMILES: COc1ncc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cn1
• InChI: InChI=1S/C20H18F4N6O2/c1-32-16-25-5-12(6-26-16)17-7-18(8-17,9-17)20(23,24)19(31,10-30-11-27-28-29-30)14-3-2-13(21)4-15(14)22/h2-6,11,31H,7-10H2,1H3/t17?,18?,19-/m1/s1
• InChIKey: CEZAYXFMYBZZLA-CTWPCTMYSA-N
• XLogP: 2.39
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (CID 171759944) is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is COc1ncc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cn1.

What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is CEZAYXFMYBZZLA-CTWPCTMYSA-N. The full InChI is InChI=1S/C20H18F4N6O2/c1-32-16-25-5-12(6-26-16)17-7-18(8-17,9-17)20(23,24)19(31,10-30-11-27-28-29-30)14-3-2-13(21)4-15(14)22/h2-6,11,31H,7-10H2,1H3/t17?,18?,19-/m1/s1.

What are the key properties of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 450.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(2-methoxypyrimidin-5-yl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).