2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol

C20H20FN5OS — CID 167367824

IUPAC2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
SMILESOc1cc(-n2ccnc2)ccc1-c1cnc(S[C@H]2CC3CCC(N3)[C@@H]2F)cn1
InChIInChI=1S/C20H20FN5OS/c21-20-15-4-1-12(25-15)7-18(20)28-19-10-23-16(9-24-19)14-3-2-13(8-17(14)27)26-6-5-22-11-26/h2-3,5-6,8-12,15,18,20,25,27H,1,4,7H2/t12?,15?,18-,20-/m0/s1
InChIKeyLPZMOTSIKLSRBP-YHJNRKRQSA-N
MW397.48 g/mol
LogP3.36
Rot. Bonds4

About 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol

2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol (PubChem CID 167367824) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
PubChem CID167367824
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
SMILESOc1cc(-n2ccnc2)ccc1-c1cnc(S[C@H]2CC3CCC(N3)[C@@H]2F)cn1
InChIInChI=1S/C20H20FN5OS/c21-20-15-4-1-12(25-15)7-18(20)28-19-10-23-16(9-24-19)14-3-2-13(8-17(14)27)26-6-5-22-11-26/h2-3,5-6,8-12,15,18,20,25,27H,1,4,7H2/t12?,15?,18-,20-/m0/s1
InChIKeyLPZMOTSIKLSRBP-YHJNRKRQSA-N
XLogP3.36
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[3-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 163959083
2-[5-[(Z)-[(2S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368571
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579919
2-[6-(8-azabicyclo[3.2.1]octan-3-ylsulfanyl)-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580605
2-[5-[[(7S)-4-azaspiro[2.5]octan-7-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047242
2-[5-(8-azabicyclo[3.2.1]octan-3-ylmethylamino)pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 154677185
2-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 175705093
2-[6-[[(2S,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580153
2-[6-[(Z)-[(2S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370110
5-imidazol-1-yl-2-[3-[(3S)-pyrrolidin-3-yl]sulfanyl-1,2,4-triazin-6-yl]phenol
CID 162777649
2-[3-[[(1S,2R,3R,5S,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777732
2-[5-[1-(3-aminocyclobutyl)ethenyl]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 162390585

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol (CID 167367824) is 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol is Oc1cc(-n2ccnc2)ccc1-c1cnc(S[C@H]2CC3CCC(N3)[C@@H]2F)cn1.
What is the InChIKey of 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol?
The InChIKey is LPZMOTSIKLSRBP-YHJNRKRQSA-N. The full InChI is InChI=1S/C20H20FN5OS/c21-20-15-4-1-12(25-15)7-18(20)28-19-10-23-16(9-24-19)14-3-2-13(8-17(14)27)26-6-5-22-11-26/h2-3,5-6,8-12,15,18,20,25,27H,1,4,7H2/t12?,15?,18-,20-/m0/s1.
What are the key properties of 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol?
2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol has a molecular weight of 397.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2S,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl]pyrazin-2-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 167367824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).