4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H41F5N6O3 — CID 174148378

About 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 174148378) has the molecular formula C39H41F5N6O3 and a molecular weight of 736.79 g/mol. Its IUPAC name is 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174148378
• Molecular Formula: C39H41F5N6O3
• Molecular Weight: 736.79 g/mol
• Exact Mass: 736.32
• IUPAC Name: 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC(OC(F)(F)F)CC7)CC6)nc5c3F)N3C[C@@H](CC)NC[C@H]3CCC4)c12
• InChI: InChI=1S/C39H41F5N6O3/c1-3-23-19-50-24(18-45-23)6-5-7-30-32-35(33(41)34(46-30)28-17-25(51)16-22-8-9-29(40)27(4-2)31(22)28)47-37(48-36(32)50)52-21-38(12-13-38)20-49-14-10-26(11-15-49)53-39(42,43)44/h2,8-9,16-17,23-24,26,45,51H,3,5-7,10-15,18-21H2,1H3/t23-,24-/m1/s1
• InChIKey: HXVBAIAZDCDMHT-DNQXCXABSA-N
• XLogP: 6.86
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.79
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 174148378) is 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC(OC(F)(F)F)CC7)CC6)nc5c3F)N3C[C@@H](CC)NC[C@H]3CCC4)c12.

What is the InChIKey of 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is HXVBAIAZDCDMHT-DNQXCXABSA-N. The full InChI is InChI=1S/C39H41F5N6O3/c1-3-23-19-50-24(18-45-23)6-5-7-30-32-35(33(41)34(46-30)28-17-25(51)16-22-8-9-29(40)27(4-2)31(22)28)47-37(48-36(32)50)52-21-38(12-13-38)20-49-14-10-26(11-15-49)53-39(42,43)44/h2,8-9,16-17,23-24,26,45,51H,3,5-7,10-15,18-21H2,1H3/t23-,24-/m1/s1.

What are the key properties of 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 736.79 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7R)-4-ethyl-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-1-yl]methyl]cyclopropyl]methoxy]-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174148378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).