5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol

C33H27F5N4O3 — CID 176852257

About 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol (PubChem CID 176852257) has the molecular formula C33H27F5N4O3 and a molecular weight of 622.59 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol
• PubChem CID: 176852257
• Molecular Formula: C33H27F5N4O3
• Molecular Weight: 622.59 g/mol
• Exact Mass: 622.20
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC(F)(F)C[C@H]3CO4)c12
• InChI: InChI=1S/C33H27F5N4O3/c1-2-21-24(35)5-4-17-8-20(43)9-22(26(17)21)23-10-25-27-29(28(23)36)39-31(45-16-32-6-3-7-41(32)13-18(34)11-32)40-30(27)42-15-33(37,38)12-19(42)14-44-25/h1,4-5,8-10,18-19,43H,3,6-7,11-16H2/t18-,19+,32+/m1/s1
• InChIKey: HRKCGIDMOFHPGY-MAZCQJGGSA-N
• XLogP: 5.98
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol (CID 176852257) is 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3CC(F)(F)C[C@H]3CO4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol?

The InChIKey is HRKCGIDMOFHPGY-MAZCQJGGSA-N. The full InChI is InChI=1S/C33H27F5N4O3/c1-2-21-24(35)5-4-17-8-20(43)9-22(26(17)21)23-10-25-27-29(28(23)36)39-31(45-16-32-6-3-7-41(32)13-18(34)11-32)40-30(27)42-15-33(37,38)12-19(42)14-44-25/h1,4-5,8-10,18-19,43H,3,6-7,11-16H2/t18-,19+,32+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol has a molecular weight of 622.59 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(6S)-4,4,12-trifluoro-15-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-oxa-2,14,16-triazatetracyclo[7.7.1.02,6.013,17]heptadeca-1(16),9(17),10,12,14-pentaen-11-yl]naphthalen-2-ol is sourced from PubChem (CID 176852257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).