5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol

C38H37F5N6O3 — CID 169315443

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol (PubChem CID 169315443) has the molecular formula C38H37F5N6O3 and a molecular weight of 720.74 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol
• PubChem CID: 169315443
• Molecular Formula: C38H37F5N6O3
• Molecular Weight: 720.74 g/mol
• Exact Mass: 720.28
• IUPAC Name: 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CC[C@H](OC(F)(F)F)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12
• InChI: InChI=1S/C38H37F5N6O3/c1-2-24-26(39)8-6-20-14-22(50)15-25(30(20)24)33-32(40)34-31-28(45-33)4-3-5-29-27-9-7-21(44-27)16-49(29)35(31)47-36(46-34)51-19-37(11-12-37)18-48-13-10-23(17-48)52-38(41,42)43/h1,6,8,14-15,21,23,27,29,44,50H,3-5,7,9-13,16-19H2/t21-,23+,27+,29-/m1/s1
• InChIKey: WGCKEMFNTPOIGF-ZDOYKXOFSA-N
• XLogP: 6.23
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.74
LogP ≤ 5	6.23
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)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol (CID 169315443) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CC[C@H](OC(F)(F)F)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CCC4)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol?

The InChIKey is WGCKEMFNTPOIGF-ZDOYKXOFSA-N. The full InChI is InChI=1S/C38H37F5N6O3/c1-2-24-26(39)8-6-20-14-22(50)15-25(30(20)24)33-32(40)34-31-28(45-33)4-3-5-29-27-9-7-21(44-27)16-49(29)35(31)47-36(46-34)51-19-37(11-12-37)18-48-13-10-23(17-48)52-38(41,42)43/h1,6,8,14-15,21,23,27,29,44,50H,3-5,7,9-13,16-19H2/t21-,23+,27+,29-/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol has a molecular weight of 720.74 g/mol, XLogP of 6.23, 7 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)-15-fluoro-18-[[1-[[(3S)-3-(trifluoromethoxy)pyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]naphthalen-2-ol is sourced from PubChem (CID 169315443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).