5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-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

C37H37F3N6O2 — CID 169315085

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-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-[[(3R)-3-fluoropiperidin-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 169315085) has the molecular formula C37H37F3N6O2 and a molecular weight of 654.74 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-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-[[(3R)-3-fluoropiperidin-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: 169315085
• Molecular Formula: C37H37F3N6O2
• Molecular Weight: 654.74 g/mol
• Exact Mass: 654.29
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-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[C@@H](F)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
• InChI: InChI=1S/C37H37F3N6O2/c1-2-24-26(39)7-5-20-14-23(47)15-25(30(20)24)33-32(40)34-31-28(42-33)9-10-29-27-8-6-22(41-27)17-46(29)35(31)44-36(43-34)48-19-37(11-12-37)18-45-13-3-4-21(38)16-45/h1,5,7,14-15,21-22,27,29,41,47H,3-4,6,8-13,16-19H2/t21-,22-,27+,29-/m1/s1
• InChIKey: BOPBRSRAZHXVPI-WYNANRDWSA-N
• XLogP: 5.66
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(3R)-3-fluoropiperidin-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-[[(3R)-3-fluoropiperidin-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 169315085) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-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-[[(3R)-3-fluoropiperidin-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-[[(3R)-3-fluoropiperidin-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[C@@H](F)C7)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-[[(3R)-3-fluoropiperidin-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 BOPBRSRAZHXVPI-WYNANRDWSA-N. The full InChI is InChI=1S/C37H37F3N6O2/c1-2-24-26(39)7-5-20-14-23(47)15-25(30(20)24)33-32(40)34-31-28(42-33)9-10-29-27-8-6-22(41-27)17-46(29)35(31)44-36(43-34)48-19-37(11-12-37)18-45-13-3-4-21(38)16-45/h1,5,7,14-15,21-22,27,29,41,47H,3-4,6,8-13,16-19H2/t21-,22-,27+,29-/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-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-[[(3R)-3-fluoropiperidin-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 654.74 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-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 169315085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).