4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C41H37F4N7O5S — CID 168959076

IUPAC4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCOc1cccc(Cn2ncc3c4sc(Cn5cc(C#CCCOc6ccc(OCc7ccc(F)c(C(F)(F)F)c7)c(CNCCO)c6)cn5)nc4n(C)c3c2=O)c1
InChIInChI=1S/C41H37F4N7O5S/c1-50-37-32(21-48-52(40(37)54)23-26-7-5-8-30(16-26)55-2)38-39(50)49-36(58-38)24-51-22-28(19-47-51)6-3-4-15-56-31-10-12-35(29(18-31)20-46-13-14-53)57-25-27-9-11-34(42)33(17-27)41(43,44)45/h5,7-12,16-19,21-22,46,53H,4,13-15,20,23-25H2,1-2H3
InChIKeyZQUVYAIFYNOFBF-UHFFFAOYSA-N
MW815.85 g/mol
LogP6.29
Rot. Bonds15

About 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 168959076) has the molecular formula C41H37F4N7O5S and a molecular weight of 815.85 g/mol. Its IUPAC name is 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID168959076
Molecular FormulaC41H37F4N7O5S
Molecular Weight815.85 g/mol
Exact Mass815.25
IUPAC Name4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCOc1cccc(Cn2ncc3c4sc(Cn5cc(C#CCCOc6ccc(OCc7ccc(F)c(C(F)(F)F)c7)c(CNCCO)c6)cn5)nc4n(C)c3c2=O)c1
InChIInChI=1S/C41H37F4N7O5S/c1-50-37-32(21-48-52(40(37)54)23-26-7-5-8-30(16-26)55-2)38-39(50)49-36(58-38)24-51-22-28(19-47-51)6-3-4-15-56-31-10-12-35(29(18-31)20-46-13-14-53)57-25-27-9-11-34(42)33(17-27)41(43,44)45/h5,7-12,16-19,21-22,46,53H,4,13-15,20,23-25H2,1-2H3
InChIKeyZQUVYAIFYNOFBF-UHFFFAOYSA-N
XLogP6.29
TPSA130.48 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.85
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 168959076) is 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is COc1cccc(Cn2ncc3c4sc(Cn5cc(C#CCCOc6ccc(OCc7ccc(F)c(C(F)(F)F)c7)c(CNCCO)c6)cn5)nc4n(C)c3c2=O)c1.
What is the InChIKey of 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is ZQUVYAIFYNOFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F4N7O5S/c1-50-37-32(21-48-52(40(37)54)23-26-7-5-8-30(16-26)55-2)38-39(50)49-36(58-38)24-51-22-28(19-47-51)6-3-4-15-56-31-10-12-35(29(18-31)20-46-13-14-53)57-25-27-9-11-34(42)33(17-27)41(43,44)45/h5,7-12,16-19,21-22,46,53H,4,13-15,20,23-25H2,1-2H3.
What are the key properties of 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 815.85 g/mol, XLogP of 6.29, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyrazol-1-yl]methyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 168959076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).