(4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide

C29H27F4N7O4 — CID 174039851

IUPAC(4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide
SMILESC[C@H]1CN2c3cc(OCc4ccc(Oc5ccnc(C(F)(F)F)c5)c(F)c4)nc(=O)n3C[C@@]2(C(=O)NCc2ccn(C)n2)C1
InChIInChI=1S/C29H27F4N7O4/c1-17-12-28(26(41)35-13-19-6-8-38(2)37-19)16-39-25(40(28)14-17)11-24(36-27(39)42)43-15-18-3-4-22(21(30)9-18)44-20-5-7-34-23(10-20)29(31,32)33/h3-11,17H,12-16H2,1-2H3,(H,35,41)/t17-,28-/m1/s1
InChIKeyCHAHKQJUKUXESU-JYRCXFKTSA-N
MW613.57 g/mol
LogP3.82
Rot. Bonds8

About (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide

(4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide (PubChem CID 174039851) has the molecular formula C29H27F4N7O4 and a molecular weight of 613.57 g/mol. Its IUPAC name is (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide.

Molecular Properties

Compound Name(4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide
PubChem CID174039851
Molecular FormulaC29H27F4N7O4
Molecular Weight613.57 g/mol
Exact Mass613.21
IUPAC Name(4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide
SMILESC[C@H]1CN2c3cc(OCc4ccc(Oc5ccnc(C(F)(F)F)c5)c(F)c4)nc(=O)n3C[C@@]2(C(=O)NCc2ccn(C)n2)C1
InChIInChI=1S/C29H27F4N7O4/c1-17-12-28(26(41)35-13-19-6-8-38(2)37-19)16-39-25(40(28)14-17)11-24(36-27(39)42)43-15-18-3-4-22(21(30)9-18)44-20-5-7-34-23(10-20)29(31,32)33/h3-11,17H,12-16H2,1-2H3,(H,35,41)/t17-,28-/m1/s1
InChIKeyCHAHKQJUKUXESU-JYRCXFKTSA-N
XLogP3.82
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide with MolForge

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Related Compounds

6-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-(2-hydroxypropan-2-yl)-3,5,9-triazatetracyclo[9.1.1.01,9.03,8]trideca-5,7-dien-4-one
CID 156704492
(2S)-7-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2-methyl-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 86728413
(9R,12S)-4-[2-[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 167344031
3'-[tert-butyl(dimethyl)silyl]oxy-4-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]spiro[1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-diene-11,1'-cyclobutane]-6-one
CID 174050315
11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,3,4,5,6,7-hexahydro-1H-pyrimido[1,6-a][1,3]diazonin-9-one
CID 118685957
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
3-[2-fluoro-4-[[(1S,11R)-4-oxo-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-6-yl]oxymethyl]phenoxy]-5-(trifluoromethyl)benzonitrile
CID 167343948
(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
(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
(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
7-[[3-fluoro-4-(4-fluorophenoxy)phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 71240969

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide?
The IUPAC name of (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide (CID 174039851) is (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide.
What is the SMILES notation for (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide?
The canonical SMILES for (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide is C[C@H]1CN2c3cc(OCc4ccc(Oc5ccnc(C(F)(F)F)c5)c(F)c4)nc(=O)n3C[C@@]2(C(=O)NCc2ccn(C)n2)C1.
What is the InChIKey of (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide?
The InChIKey is CHAHKQJUKUXESU-JYRCXFKTSA-N. The full InChI is InChI=1S/C29H27F4N7O4/c1-17-12-28(26(41)35-13-19-6-8-38(2)37-19)16-39-25(40(28)14-17)11-24(36-27(39)42)43-15-18-3-4-22(21(30)9-18)44-20-5-7-34-23(10-20)29(31,32)33/h3-11,17H,12-16H2,1-2H3,(H,35,41)/t17-,28-/m1/s1.
What are the key properties of (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide?
(4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide has a molecular weight of 613.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-11-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-diene-6-carboxamide is sourced from PubChem (CID 174039851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).