acetylene;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

C43H39F4N7O5S — CID 168959075

About acetylene;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

acetylene;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 168959075) has the molecular formula C43H39F4N7O5S and a molecular weight of 841.89 g/mol. Its IUPAC name is acetylene;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 Name: acetylene;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: 168959075
• Molecular Formula: C43H39F4N7O5S
• Molecular Weight: 841.89 g/mol
• Exact Mass: 841.27
• IUPAC Name: acetylene;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
• SMILES: C#C.COc1cccc(Cn2ncc3c4sc(Cn5cc(C#CCCOc6ccc(OCc7ccc(F)c(C(F)(F)F)c7)c(CNCCO)c6)cn5)nc4n(C)c3c2=O)c1
• InChI: InChI=1S/C41H37F4N7O5S.C2H2/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;1-2/h5,7-12,16-19,21-22,46,53H,4,13-15,20,23-25H2,1-2H3;1-2H
• InChIKey: GPQMWYCPHGHACK-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 130.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.89
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;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 acetylene;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 168959075) is acetylene;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 acetylene;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 acetylene;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 C#C.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 acetylene;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 GPQMWYCPHGHACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F4N7O5S.C2H2/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;1-2/h5,7-12,16-19,21-22,46,53H,4,13-15,20,23-25H2,1-2H3;1-2H.

What are the key properties of acetylene;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?

acetylene;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 841.89 g/mol, XLogP of 6.54, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;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 168959075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).