(4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C23H19F5N4O3 — CID 139313240

IUPAC(4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESN[C@@H]1C[C@H]2Cn3c(cc(OCc4cc(F)c(Oc5ccnc(C(F)(F)F)c5)c(F)c4)cc3=O)N2C1
InChIInChI=1S/C23H19F5N4O3/c24-17-3-12(4-18(25)22(17)35-15-1-2-30-19(6-15)23(26,27)28)11-34-16-7-20-31-9-13(29)5-14(31)10-32(20)21(33)8-16/h1-4,6-8,13-14H,5,9-11,29H2/t13-,14+/m1/s1
InChIKeyOXJGOXJCJLDEED-KGLIPLIRSA-N
MW494.42 g/mol
LogP3.83
Rot. Bonds5

About (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

(4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 139313240) has the molecular formula C23H19F5N4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name(4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID139313240
Molecular FormulaC23H19F5N4O3
Molecular Weight494.42 g/mol
Exact Mass494.14
IUPAC Name(4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESN[C@@H]1C[C@H]2Cn3c(cc(OCc4cc(F)c(Oc5ccnc(C(F)(F)F)c5)c(F)c4)cc3=O)N2C1
InChIInChI=1S/C23H19F5N4O3/c24-17-3-12(4-18(25)22(17)35-15-1-2-30-19(6-15)23(26,27)28)11-34-16-7-20-31-9-13(29)5-14(31)10-32(20)21(33)8-16/h1-4,6-8,13-14H,5,9-11,29H2/t13-,14+/m1/s1
InChIKeyOXJGOXJCJLDEED-KGLIPLIRSA-N
XLogP3.83
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686246
4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-1,5,7-triazatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4-dien-6-one
CID 176747845
(9S)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 176747844
(2S)-7-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-13-oxa-4,6,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-6,8-dien-5-one
CID 176747920
(3R)-12-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,12-dien-14-one
CID 176550176
3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one
CID 123657518
CID 174039838
CID 174039838
11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686206
7-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,2-dimethyl-1,3,6,7-tetrahydroimidazo[1,2-c]pyrimidin-5-one
CID 140797883
11-[[3,5-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685981
(E)-4-[[(2R)-7-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 118679136
11-[[3,5-difluoro-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 176747884

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 139313240) is (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is N[C@@H]1C[C@H]2Cn3c(cc(OCc4cc(F)c(Oc5ccnc(C(F)(F)F)c5)c(F)c4)cc3=O)N2C1.
What is the InChIKey of (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is OXJGOXJCJLDEED-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H19F5N4O3/c24-17-3-12(4-18(25)22(17)35-15-1-2-30-19(6-15)23(26,27)28)11-34-16-7-20-31-9-13(29)5-14(31)10-32(20)21(33)8-16/h1-4,6-8,13-14H,5,9-11,29H2/t13-,14+/m1/s1.
What are the key properties of (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
(4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 494.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 139313240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).