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

C25H24F3N5O2 — CID 171098292

IUPAC2-[(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
SMILESC=Cc1cc(C)c(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(C(F)F)C2)nc1C
InChIInChI=1S/C25H24F3N5O2/c1-4-15-8-13(2)23(30-14(15)3)35-16-10-25(24(27)28)12-29-22-20(33(25)11-16)9-19(31-32-22)17-6-5-7-18(26)21(17)34/h4-9,16,24,34H,1,10-12H2,2-3H3,(H,29,32)/t16-,25-/m1/s1
InChIKeyJVJSWFJATRYIAT-PUAOIOHZSA-N
MW483.49 g/mol
LogP4.73
Rot. Bonds5

About 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

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 (PubChem CID 171098292) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID171098292
Molecular FormulaC25H24F3N5O2
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name2-[(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
SMILESC=Cc1cc(C)c(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(C(F)F)C2)nc1C
InChIInChI=1S/C25H24F3N5O2/c1-4-15-8-13(2)23(30-14(15)3)35-16-10-25(24(27)28)12-29-22-20(33(25)11-16)9-19(31-32-22)17-6-5-7-18(26)21(17)34/h4-9,16,24,34H,1,10-12H2,2-3H3,(H,29,32)/t16-,25-/m1/s1
InChIKeyJVJSWFJATRYIAT-PUAOIOHZSA-N
XLogP4.73
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
6-[[(4R,6S)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoro-4-methylpyridine-3-carbaldehyde
CID 171098513
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
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
methyl 6-[[(4R,6R)-6-(difluoromethyl)-12-(3-fluoro-2-methoxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-5-fluoropyridine-3-carboxylate
CID 171098392
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
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
(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
(3S)-3-[5-[4-[[5-[[(6S)-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]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171098256
3-[5-[4-[[5-[[(4R,6S)-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]-3,4-dimethyl-2-pyridinyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174234950
3-[5-[4-[[2-[[(4R,6S)-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-propan-2-ylpyrimidin-5-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171098348

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1cc(C)c(O[C@H]2CN3c4cc(-c5cccc(F)c5O)nnc4NC[C@@]3(C(F)F)C2)nc1C.
What is the InChIKey of 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?
The InChIKey is JVJSWFJATRYIAT-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-4-15-8-13(2)23(30-14(15)3)35-16-10-25(24(27)28)12-29-22-20(33(25)11-16)9-19(31-32-22)17-6-5-7-18(26)21(17)34/h4-9,16,24,34H,1,10-12H2,2-3H3,(H,29,32)/t16-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.49 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171098292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).