(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

C23H17F5N4O4 — CID 176747920

IUPAC(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
SMILESO=c1nc(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)cc2n1C[C@H]1C3CC(CN21)O3
InChIInChI=1S/C23H17F5N4O4/c24-14-3-11(4-15(25)21(14)36-12-1-2-29-18(6-12)23(26,27)28)10-34-19-7-20-31-8-13-5-17(35-13)16(31)9-32(20)22(33)30-19/h1-4,6-7,13,16-17H,5,8-10H2/t13?,16-,17?/m0/s1
InChIKeyWWIZXDOJKRNWPP-PWZRNIHTSA-N
MW508.40 g/mol
LogP3.67
Rot. Bonds5

About (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

(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 (PubChem CID 176747920) has the molecular formula C23H17F5N4O4 and a molecular weight of 508.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176747920
Molecular FormulaC23H17F5N4O4
Molecular Weight508.40 g/mol
Exact Mass508.12
IUPAC Name(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
SMILESO=c1nc(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)cc2n1C[C@H]1C3CC(CN21)O3
InChIInChI=1S/C23H17F5N4O4/c24-14-3-11(4-15(25)21(14)36-12-1-2-29-18(6-12)23(26,27)28)10-34-19-7-20-31-8-13-5-17(35-13)16(31)9-32(20)22(33)30-19/h1-4,6-7,13,16-17H,5,8-10H2/t13?,16-,17?/m0/s1
InChIKeyWWIZXDOJKRNWPP-PWZRNIHTSA-N
XLogP3.67
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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
(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
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
(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
(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-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685981
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=c1nc(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)cc2n1C[C@H]1C3CC(CN21)O3.
What is the InChIKey of (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?
The InChIKey is WWIZXDOJKRNWPP-PWZRNIHTSA-N. The full InChI is InChI=1S/C23H17F5N4O4/c24-14-3-11(4-15(25)21(14)36-12-1-2-29-18(6-12)23(26,27)28)10-34-19-7-20-31-8-13-5-17(35-13)16(31)9-32(20)22(33)30-19/h1-4,6-7,13,16-17H,5,8-10H2/t13?,16-,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 508.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176747920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).