5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol

C42H39F5N8O3 — CID 169314965

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 169314965) has the molecular formula C42H39F5N8O3 and a molecular weight of 798.82 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
• PubChem CID: 169314965
• Molecular Formula: C42H39F5N8O3
• Molecular Weight: 798.82 g/mol
• Exact Mass: 798.31
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC(Oc8ccnc(C(F)(F)F)n8)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C42H39F5N8O3/c1-2-26-28(43)5-3-22-17-24(56)18-27(33(22)26)36-35(44)37-34-30(50-36)7-8-31-29-6-4-23(49-29)19-55(31)38(34)53-40(52-37)57-21-41(12-13-41)20-54-15-10-25(11-16-54)58-32-9-14-48-39(51-32)42(45,46)47/h1,3,5,9,14,17-18,23,25,29,31,49,56H,4,6-8,10-13,15-16,19-21H2/t23-,29+,31-/m1/s1
• InChIKey: UHEVKWMDSFTKSD-SFQHGNJISA-N
• XLogP: 6.58
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.82
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol (CID 169314965) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC(Oc8ccnc(C(F)(F)F)n8)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is UHEVKWMDSFTKSD-SFQHGNJISA-N. The full InChI is InChI=1S/C42H39F5N8O3/c1-2-26-28(43)5-3-22-17-24(56)18-27(33(22)26)36-35(44)37-34-30(50-36)7-8-31-29-6-4-23(49-29)19-55(31)38(34)53-40(52-37)57-21-41(12-13-41)20-54-15-10-25(11-16-54)58-32-9-14-48-39(51-32)42(45,46)47/h1,3,5,9,14,17-18,23,25,29,31,49,56H,4,6-8,10-13,15-16,19-21H2/t23-,29+,31-/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 798.82 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]methyl]cyclopropyl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 169314965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).