2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol

C24H26FN5O2S — CID 171098531

IUPAC2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
SMILESCC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Sc1cc(C)c(CO)cn1)C2
InChIInChI=1S/C24H26FN5O2S/c1-3-24-9-16(33-21-7-14(2)15(12-31)10-26-21)11-30(24)20-8-19(28-29-23(20)27-13-24)17-5-4-6-18(25)22(17)32/h4-8,10,16,31-32H,3,9,11-13H2,1-2H3,(H,27,29)/t16-,24-/m1/s1
InChIKeyPIVVUYPPRZUMPC-VOIUYBSRSA-N
MW467.57 g/mol
LogP4.13
Rot. Bonds5

About 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol

2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol (PubChem CID 171098531) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
PubChem CID171098531
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
SMILESCC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Sc1cc(C)c(CO)cn1)C2
InChIInChI=1S/C24H26FN5O2S/c1-3-24-9-16(33-21-7-14(2)15(12-31)10-26-21)11-30(24)20-8-19(28-29-23(20)27-13-24)17-5-4-6-18(25)22(17)32/h4-8,10,16,31-32H,3,9,11-13H2,1-2H3,(H,27,29)/t16-,24-/m1/s1
InChIKeyPIVVUYPPRZUMPC-VOIUYBSRSA-N
XLogP4.13
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol with MolForge

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Related Compounds

2-[(4R,6R)-4-(5-ethenyl-6-methylpyrazin-2-yl)oxy-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098418
2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol
CID 171098243
5-[[(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-6-(fluoromethyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
CID 171098206
[(2R,5S)-2,5-dimethylpiperazin-1-yl]-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methanone
CID 170336918
2-[(10S)-10-(difluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]-6-fluorophenol
CID 170336854
6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,5-dimethylpyridine-3-carbonitrile
CID 171098356
2-[(4R,6R)-6-(difluoromethyl)-4-[(5-ethenyl-3,6-dimethyl-2-pyridinyl)oxy]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol
CID 171098292
[6-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-methyl-3-pyridinyl]methanol
CID 176880312
(10R)-10-(difluoromethyl)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylic acid
CID 170336948
tert-butyl 4-[4-(3-fluoro-2-hydroxyphenyl)-10-(methoxymethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 170330122
(4R,6S)-6-(difluoromethyl)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 171098427
ethyl 2-[[12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-4,6-dimethylpyrimidine-5-carboxylate
CID 174322607

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The IUPAC name of 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol (CID 171098531) is 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol.
What is the SMILES notation for 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The canonical SMILES for 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol is CC[C@@]12CNc3nnc(-c4cccc(F)c4O)cc3N1C[C@H](Sc1cc(C)c(CO)cn1)C2.
What is the InChIKey of 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
The InChIKey is PIVVUYPPRZUMPC-VOIUYBSRSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-3-24-9-16(33-21-7-14(2)15(12-31)10-26-21)11-30(24)20-8-19(28-29-23(20)27-13-24)17-5-4-6-18(25)22(17)32/h4-8,10,16,31-32H,3,9,11-13H2,1-2H3,(H,27,29)/t16-,24-/m1/s1.
What are the key properties of 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol?
2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol has a molecular weight of 467.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-6-ethyl-4-[[5-(hydroxymethyl)-4-methyl-2-pyridinyl]sulfanyl]-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-fluorophenol is sourced from PubChem (CID 171098531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).