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

C38H37F5N6O3 — CID 169315138

IUPAC5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC(OC(F)(F)F)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C38H37F5N6O3/c1-2-24-26(39)5-3-20-15-22(50)16-25(30(20)24)33-32(40)34-31-28(45-33)7-8-29-27-6-4-21(44-27)17-49(29)35(31)47-36(46-34)51-19-37(11-12-37)18-48-13-9-23(10-14-48)52-38(41,42)43/h1,3,5,15-16,21,23,27,29,44,50H,4,6-14,17-19H2/t21-,27+,29-/m1/s1
InChIKeyYUHYNFHEKUJMJN-WTILKEDBSA-N
MW720.74 g/mol
LogP6.23
Rot. Bonds7

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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 169315138) 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)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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 Name5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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 CID169315138
Molecular FormulaC38H37F5N6O3
Molecular Weight720.74 g/mol
Exact Mass720.28
IUPAC Name5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC(OC(F)(F)F)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C38H37F5N6O3/c1-2-24-26(39)5-3-20-15-22(50)16-25(30(20)24)33-32(40)34-31-28(45-33)7-8-29-27-6-4-21(44-27)17-49(29)35(31)47-36(46-34)51-19-37(11-12-37)18-48-13-9-23(10-14-48)52-38(41,42)43/h1,3,5,15-16,21,23,27,29,44,50H,4,6-14,17-19H2/t21-,27+,29-/m1/s1
InChIKeyYUHYNFHEKUJMJN-WTILKEDBSA-N
XLogP6.23
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.74
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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 169315138) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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(OC(F)(F)F)CC7)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-[[4-(trifluoromethoxy)piperidin-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 YUHYNFHEKUJMJN-WTILKEDBSA-N. The full InChI is InChI=1S/C38H37F5N6O3/c1-2-24-26(39)5-3-20-15-22(50)16-25(30(20)24)33-32(40)34-31-28(45-33)7-8-29-27-6-4-21(44-27)17-49(29)35(31)47-36(46-34)51-19-37(11-12-37)18-48-13-9-23(10-14-48)52-38(41,42)43/h1,3,5,15-16,21,23,27,29,44,50H,4,6-14,17-19H2/t21-,27+,29-/m1/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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 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)-14-fluoro-17-[[1-[[4-(trifluoromethoxy)piperidin-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 169315138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).