(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

C33H32F7N7O2 — CID 171759968

IUPAC(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
SMILESO[C@H](CC(F)(F)F)c1ccc(N2CCN(c3ccc(C45CC(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)(C4)C5)cc3)CC2)cn1
InChIInChI=1S/C33H32F7N7O2/c34-22-3-7-25(26(35)13-22)31(49,19-47-20-42-43-44-47)33(39,40)30-16-29(17-30,18-30)21-1-4-23(5-2-21)45-9-11-46(12-10-45)24-6-8-27(41-15-24)28(48)14-32(36,37)38/h1-8,13,15,20,28,48-49H,9-12,14,16-19H2/t28-,29?,30?,31+/m1/s1
InChIKeyFJAGZEUMUKGFOA-WLLNHVBLSA-N
MW691.65 g/mol
LogP5.30
Rot. Bonds10

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759968) has the molecular formula C33H32F7N7O2 and a molecular weight of 691.65 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
PubChem CID171759968
Molecular FormulaC33H32F7N7O2
Molecular Weight691.65 g/mol
Exact Mass691.25
IUPAC Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
SMILESO[C@H](CC(F)(F)F)c1ccc(N2CCN(c3ccc(C45CC(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)(C4)C5)cc3)CC2)cn1
InChIInChI=1S/C33H32F7N7O2/c34-22-3-7-25(26(35)13-22)31(49,19-47-20-42-43-44-47)33(39,40)30-16-29(17-30,18-30)21-1-4-23(5-2-21)45-9-11-46(12-10-45)24-6-8-27(41-15-24)28(48)14-32(36,37)38/h1-8,13,15,20,28,48-49H,9-12,14,16-19H2/t28-,29?,30?,31+/m1/s1
InChIKeyFJAGZEUMUKGFOA-WLLNHVBLSA-N
XLogP5.30
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.65
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759968) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is O[C@H](CC(F)(F)F)c1ccc(N2CCN(c3ccc(C45CC(C(F)(F)[C@](O)(Cn6cnnn6)c6ccc(F)cc6F)(C4)C5)cc3)CC2)cn1.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?
The InChIKey is FJAGZEUMUKGFOA-WLLNHVBLSA-N. The full InChI is InChI=1S/C33H32F7N7O2/c34-22-3-7-25(26(35)13-22)31(49,19-47-20-42-43-44-47)33(39,40)30-16-29(17-30,18-30)21-1-4-23(5-2-21)45-9-11-46(12-10-45)24-6-8-27(41-15-24)28(48)14-32(36,37)38/h1-8,13,15,20,28,48-49H,9-12,14,16-19H2/t28-,29?,30?,31+/m1/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 691.65 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[4-[6-[(1R)-3,3,3-trifluoro-1-hydroxypropyl]-3-pyridinyl]piperazin-1-yl]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).