10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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

C42H42F4N8O4S — CID 168958983

About 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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

10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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 (PubChem CID 168958983) has the molecular formula C42H42F4N8O4S and a molecular weight of 830.91 g/mol. Its IUPAC name is 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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.

Molecular Properties

• Compound Name: 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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
• PubChem CID: 168958983
• Molecular Formula: C42H42F4N8O4S
• Molecular Weight: 830.91 g/mol
• Exact Mass: 830.30
• IUPAC Name: 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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
• SMILES: Cn1c2nc(Cc3ccccn3)sc2c2cnn(CCCc3cnc(CCCCOc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)cn3)c(=O)c21
• InChI: InChI=1S/C42H42F4N8O4S/c1-53-38-33(39-40(53)52-37(59-39)21-29-7-2-4-14-48-29)25-51-54(41(38)56)16-6-9-31-24-49-30(23-50-31)8-3-5-18-57-32-11-13-36(28(20-32)22-47-15-17-55)58-26-27-10-12-35(43)34(19-27)42(44,45)46/h2,4,7,10-14,19-20,23-25,47,55H,3,5-6,8-9,15-18,21-22,26H2,1H3
• InChIKey: BILYMEWXNBPPQX-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 142.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.91
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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?

The IUPAC name of 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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 (CID 168958983) is 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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.

What is the SMILES notation for 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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?

The canonical SMILES for 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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 is Cn1c2nc(Cc3ccccn3)sc2c2cnn(CCCc3cnc(CCCCOc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)cn3)c(=O)c21.

What is the InChIKey of 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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?

The InChIKey is BILYMEWXNBPPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F4N8O4S/c1-53-38-33(39-40(53)52-37(59-39)21-29-7-2-4-14-48-29)25-51-54(41(38)56)16-6-9-31-24-49-30(23-50-31)8-3-5-18-57-32-11-13-36(28(20-32)22-47-15-17-55)58-26-27-10-12-35(43)34(19-27)42(44,45)46/h2,4,7,10-14,19-20,23-25,47,55H,3,5-6,8-9,15-18,21-22,26H2,1H3.

What are the key properties of 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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?

10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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 has a molecular weight of 830.91 g/mol, XLogP of 6.97, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[5-[4-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]butyl]pyrazin-2-yl]propyl]-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 is sourced from PubChem (CID 168958983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).