8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

C19H18F4N4O3 — CID 170666487

IUPAC8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCC1(c2ncc(F)cc2F)CCCC2N(CC(F)F)C(=O)c3c(O)c(=O)ccn3N21
InChIInChI=1S/C19H18F4N4O3/c1-19(17-11(21)7-10(20)8-24-17)5-2-3-14-25(9-13(22)23)18(30)15-16(29)12(28)4-6-26(15)27(14)19/h4,6-8,13-14,29H,2-3,5,9H2,1H3
InChIKeyVAQJZTYOAMXBMB-UHFFFAOYSA-N
MW426.37 g/mol
LogP2.31
Rot. Bonds3

About 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (PubChem CID 170666487) has the molecular formula C19H18F4N4O3 and a molecular weight of 426.37 g/mol. Its IUPAC name is 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
PubChem CID170666487
Molecular FormulaC19H18F4N4O3
Molecular Weight426.37 g/mol
Exact Mass426.13
IUPAC Name8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCC1(c2ncc(F)cc2F)CCCC2N(CC(F)F)C(=O)c3c(O)c(=O)ccn3N21
InChIInChI=1S/C19H18F4N4O3/c1-19(17-11(21)7-10(20)8-24-17)5-2-3-14-25(9-13(22)23)18(30)15-16(29)12(28)4-6-26(15)27(14)19/h4,6-8,13-14,29H,2-3,5,9H2,1H3
InChIKeyVAQJZTYOAMXBMB-UHFFFAOYSA-N
XLogP2.31
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

3-(4-fluorophenyl)-11-hydroxy-3,8-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666468
3-(2-chlorophenyl)-11-hydroxy-3,8-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666509
11-hydroxy-3,4,4,8-tetramethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666510
4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688946
4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689094
11-hydroxy-7,8-dimethyl-3-(2-methylphenyl)-4-(2,2,2-trifluoroethyl)-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688974
27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione
CID 166888100
(2R)-5,6-difluoro-16-hydroxy-13-methyl-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831850
4-(3,4-difluorophenyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689017
(1S,11R)-21,22-difluoro-7-hydroxy-13-methyl-18-thia-2,3,10-triazaheptacyclo[12.11.2.210,13.02,11.03,8.017,26.020,25]nonacosa-4,7,14(27),15,17(26),20(25),21,23-octaene-6,9-dione
CID 137422311
(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,1'-cyclopropane]-9,12-dione
CID 155015963
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (CID 170666487) is 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is CC1(c2ncc(F)cc2F)CCCC2N(CC(F)F)C(=O)c3c(O)c(=O)ccn3N21.
What is the InChIKey of 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The InChIKey is VAQJZTYOAMXBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O3/c1-19(17-11(21)7-10(20)8-24-17)5-2-3-14-25(9-13(22)23)18(30)15-16(29)12(28)4-6-26(15)27(14)19/h4,6-8,13-14,29H,2-3,5,9H2,1H3.
What are the key properties of 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione has a molecular weight of 426.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethyl)-3-(3,5-difluoro-2-pyridinyl)-11-hydroxy-3-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 170666487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).