5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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

C41H37F5N8O3 — CID 169315656

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 169315656) has the molecular formula C41H37F5N8O3 and a molecular weight of 784.79 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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: 169315656
• Molecular Formula: C41H37F5N8O3
• Molecular Weight: 784.79 g/mol
• Exact Mass: 784.29
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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(OC[C@@]67CCCN6[C@H](COc6ccnc(C(F)(F)F)n6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C41H37F5N8O3/c1-2-25-27(42)6-4-21-16-24(55)17-26(32(21)25)35-34(43)36-33-29(49-35)8-9-30-28-7-5-22(48-28)18-53(30)37(33)52-39(51-36)57-20-40-12-3-15-54(40)23(10-13-40)19-56-31-11-14-47-38(50-31)41(44,45)46/h1,4,6,11,14,16-17,22-23,28,30,48,55H,3,5,7-10,12-13,15,18-20H2/t22-,23+,28+,30-,40+/m1/s1
• InChIKey: ASMJRQUBHRXVIY-DTYQEHAYSA-N
• XLogP: 6.33
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.79
LogP ≤ 5	6.33
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-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 169315656) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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(OC[C@@]67CCCN6[C@H](COc6ccnc(C(F)(F)F)n6)CC7)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-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 ASMJRQUBHRXVIY-DTYQEHAYSA-N. The full InChI is InChI=1S/C41H37F5N8O3/c1-2-25-27(42)6-4-21-16-24(55)17-26(32(21)25)35-34(43)36-33-29(49-35)8-9-30-28-7-5-22(48-28)18-53(30)37(33)52-39(51-36)57-20-40-12-3-15-54(40)23(10-13-40)19-56-31-11-14-47-38(50-31)41(44,45)46/h1,4,6,11,14,16-17,22-23,28,30,48,55H,3,5,7-10,12-13,15,18-20H2/t22-,23+,28+,30-,40+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 784.79 g/mol, XLogP of 6.33, 7 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-[[(3S,8S)-3-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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 169315656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).