(2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane

C21H23F4N5O3S3 — CID 159471253

IUPAC(2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S
InChIInChI=1S/C21H17F4N5O3.3H2S/c22-18(23)13-8-15(30-20(28-13)26-9-27-30)12-4-2-11-3-5-14(12)29(11)19(31)10-1-6-16-17(7-10)33-21(24,25)32-16;;;/h1,6-9,11-12,14,18H,2-5H2;3*1H2/t11-,12-,14-;;;/m0.../s1
InChIKeyLVVJEKCDRWZIFL-KHGSWVAYSA-N
MW565.64 g/mol
LogP4.27
Rot. Bonds3

About (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane

(2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane (PubChem CID 159471253) has the molecular formula C21H23F4N5O3S3 and a molecular weight of 565.64 g/mol. Its IUPAC name is (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane.

Molecular Properties

Compound Name(2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane
PubChem CID159471253
Molecular FormulaC21H23F4N5O3S3
Molecular Weight565.64 g/mol
Exact Mass565.09
IUPAC Name(2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane
SMILESO=C(c1ccc2c(c1)OC(F)(F)O2)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S
InChIInChI=1S/C21H17F4N5O3.3H2S/c22-18(23)13-8-15(30-20(28-13)26-9-27-30)12-4-2-11-3-5-14(12)29(11)19(31)10-1-6-16-17(7-10)33-21(24,25)32-16;;;/h1,6-9,11-12,14,18H,2-5H2;3*1H2/t11-,12-,14-;;;/m0.../s1
InChIKeyLVVJEKCDRWZIFL-KHGSWVAYSA-N
XLogP4.27
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane?
The IUPAC name of (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane (CID 159471253) is (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane.
What is the SMILES notation for (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane?
The canonical SMILES for (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane is O=C(c1ccc2c(c1)OC(F)(F)O2)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S.
What is the InChIKey of (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane?
The InChIKey is LVVJEKCDRWZIFL-KHGSWVAYSA-N. The full InChI is InChI=1S/C21H17F4N5O3.3H2S/c22-18(23)13-8-15(30-20(28-13)26-9-27-30)12-4-2-11-3-5-14(12)29(11)19(31)10-1-6-16-17(7-10)33-21(24,25)32-16;;;/h1,6-9,11-12,14,18H,2-5H2;3*1H2/t11-,12-,14-;;;/m0.../s1.
What are the key properties of (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane?
(2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane has a molecular weight of 565.64 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-benzodioxol-5-yl)-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone;sulfane is sourced from PubChem (CID 159471253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).