ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne

C47H44F4N8O4S — CID 168958792

About ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne

ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne (PubChem CID 168958792) has the molecular formula C47H44F4N8O4S and a molecular weight of 892.98 g/mol. Its IUPAC name is ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne.

Molecular Properties

• Compound Name: ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne
• PubChem CID: 168958792
• Molecular Formula: C47H44F4N8O4S
• Molecular Weight: 892.98 g/mol
• Exact Mass: 892.31
• IUPAC Name: ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne
• SMILES: C#CC.CC.Cn1c2nc(Cc3ccccn3)sc2c2cnn(CC#Cc3ccc(C#CCCOc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)nn3)c(=O)c21
• InChI: InChI=1S/C42H34F4N8O4S.C3H4.C2H6/c1-53-38-33(39-40(53)50-37(59-39)23-31-8-2-4-16-48-31)25-49-54(41(38)56)18-6-9-30-12-11-29(51-52-30)7-3-5-20-57-32-13-15-36(28(22-32)24-47-17-19-55)58-26-27-10-14-35(43)34(21-27)42(44,45)46;1-3-2;1-2/h2,4,8,10-16,21-22,25,47,55H,5,17-20,23-24,26H2,1H3;1H,2H3;1-2H3
• InChIKey: JNHHCDDWDHJGLN-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 142.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.98
LogP ≤ 5	7.48
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 ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne?

The IUPAC name of ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne (CID 168958792) is ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne.

What is the SMILES notation for ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne?

The canonical SMILES for ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne is C#CC.CC.Cn1c2nc(Cc3ccccn3)sc2c2cnn(CC#Cc3ccc(C#CCCOc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)nn3)c(=O)c21.

What is the InChIKey of ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne?

The InChIKey is JNHHCDDWDHJGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F4N8O4S.C3H4.C2H6/c1-53-38-33(39-40(53)50-37(59-39)23-31-8-2-4-16-48-31)25-49-54(41(38)56)18-6-9-30-12-11-29(51-52-30)7-3-5-20-57-32-13-15-36(28(22-32)24-47-17-19-55)58-26-27-10-14-35(43)34(21-27)42(44,45)46;1-3-2;1-2/h2,4,8,10-16,21-22,25,47,55H,5,17-20,23-24,26H2,1H3;1H,2H3;1-2H3.

What are the key properties of ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne?

ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne has a molecular weight of 892.98 g/mol, XLogP of 7.48, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;10-[3-[6-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]but-1-ynyl]pyridazin-3-yl]prop-2-ynyl]-7-methyl-4-(pyridin-2-ylmethyl)-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;prop-1-yne is sourced from PubChem (CID 168958792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).