5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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

C42H39F7N6O3S — CID 169315330

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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 169315330) has the molecular formula C42H39F7N6O3S and a molecular weight of 840.87 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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: 169315330
• Molecular Formula: C42H39F7N6O3S
• Molecular Weight: 840.87 g/mol
• Exact Mass: 840.27
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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](COc6cccc(S(F)(F)(F)(F)F)c6)CC7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C42H39F7N6O3S/c1-2-29-31(43)9-7-23-17-26(56)18-30(35(23)29)38-37(44)39-36-33(51-38)11-12-34-32-10-8-24(50-32)20-54(34)40(36)53-41(52-39)58-22-42-14-4-16-55(42)25(13-15-42)21-57-27-5-3-6-28(19-27)59(45,46,47,48)49/h1,3,5-7,9,17-19,24-25,32,34,50,56H,4,8,10-16,20-22H2/t24-,25+,32+,34-,42+/m1/s1
• InChIKey: QPVOLJWCKIVUMZ-IUHJYHCOSA-N
• XLogP: 9.18
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.87
LogP ≤ 5	9.18
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 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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 169315330) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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](COc6cccc(S(F)(F)(F)(F)F)c6)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-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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 QPVOLJWCKIVUMZ-IUHJYHCOSA-N. The full InChI is InChI=1S/C42H39F7N6O3S/c1-2-29-31(43)9-7-23-17-26(56)18-30(35(23)29)38-37(44)39-36-33(51-38)11-12-34-32-10-8-24(50-32)20-54(34)40(36)53-41(52-39)58-22-42-14-4-16-55(42)25(13-15-42)21-57-27-5-3-6-28(19-27)59(45,46,47,48)49/h1,3,5-7,9,17-19,24-25,32,34,50,56H,4,8,10-16,20-22H2/t24-,25+,32+,34-,42+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[(3S,8S)-3-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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 840.87 g/mol, XLogP of 9.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[3-(pentafluoro-λ6-sulfanyl)phenoxy]methyl]-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 169315330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).