5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

C36H35F3N6O3 — CID 169315283

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 169315283) has the molecular formula C36H35F3N6O3 and a molecular weight of 656.71 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• PubChem CID: 169315283
• Molecular Formula: C36H35F3N6O3
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.27
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[C@H](F)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
• InChI: InChI=1S/C36H35F3N6O3/c1-2-23-25(38)7-5-19-12-22(46)13-24(28(19)23)31-30(39)32-29-33(45-15-21-6-8-26(40-21)27(45)16-47-34(29)41-31)43-35(42-32)48-18-36(9-10-36)17-44-11-3-4-20(37)14-44/h1,5,7,12-13,20-21,26-27,40,46H,3-4,6,8-11,14-18H2/t20-,21+,26-,27+/m0/s1
• InChIKey: CMQXLCOQQBXVND-ITCWORFJSA-N
• XLogP: 5.10
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	5.10
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,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (CID 169315283) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[C@H](F)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

The InChIKey is CMQXLCOQQBXVND-ITCWORFJSA-N. The full InChI is InChI=1S/C36H35F3N6O3/c1-2-23-25(38)7-5-19-12-22(46)13-24(28(19)23)31-30(39)32-29-33(45-15-21-6-8-26(40-21)27(45)16-47-34(29)41-31)43-35(42-32)48-18-36(9-10-36)17-44-11-3-4-20(37)14-44/h1,5,7,12-13,20-21,26-27,40,46H,3-4,6,8-11,14-18H2/t20-,21+,26-,27+/m0/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 656.71 g/mol, XLogP of 5.10, 6 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,8S)-14-fluoro-17-[[1-[[(3S)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 169315283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).