5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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

C39H39F5N6O3 — CID 169315091

IUPAC5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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
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]3CCC4)c12
InChIInChI=1S/C39H39F5N6O3/c1-2-25-27(40)8-6-21-16-23(51)17-26(31(21)25)34-33(41)35-32-29(46-34)4-3-5-30-28-9-7-22(45-28)18-50(30)36(32)48-37(47-35)52-20-38(12-13-38)19-49-14-10-24(11-15-49)53-39(42,43)44/h1,6,8,16-17,22,24,28,30,45,51H,3-5,7,9-15,18-20H2/t22-,28+,30-/m1/s1
InChIKeyWRPAIJFTWXSZKQ-LGTHEAAHSA-N
MW734.77 g/mol
LogP6.62
Rot. Bonds7

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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 169315091) has the molecular formula C39H39F5N6O3 and a molecular weight of 734.77 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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 Name5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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 CID169315091
Molecular FormulaC39H39F5N6O3
Molecular Weight734.77 g/mol
Exact Mass734.30
IUPAC Name5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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
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]3CCC4)c12
InChIInChI=1S/C39H39F5N6O3/c1-2-25-27(40)8-6-21-16-23(51)17-26(31(21)25)34-33(41)35-32-29(46-34)4-3-5-30-28-9-7-22(45-28)18-50(30)36(32)48-37(47-35)52-20-38(12-13-38)19-49-14-10-24(11-15-49)53-39(42,43)44/h1,6,8,16-17,22,24,28,30,45,51H,3-5,7,9-15,18-20H2/t22-,28+,30-/m1/s1
InChIKeyWRPAIJFTWXSZKQ-LGTHEAAHSA-N
XLogP6.62
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 56.62
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)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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 169315091) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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(CN7CCC(OC(F)(F)F)CC7)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-[[4-(trifluoromethoxy)piperidin-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 WRPAIJFTWXSZKQ-LGTHEAAHSA-N. The full InChI is InChI=1S/C39H39F5N6O3/c1-2-25-27(40)8-6-21-16-23(51)17-26(31(21)25)34-33(41)35-32-29(46-34)4-3-5-30-28-9-7-22(45-28)18-50(30)36(32)48-37(47-35)52-20-38(12-13-38)19-49-14-10-24(11-15-49)53-39(42,43)44/h1,6,8,16-17,22,24,28,30,45,51H,3-5,7,9-15,18-20H2/t22-,28+,30-/m1/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-15-fluoro-18-[[1-[[4-(trifluoromethoxy)piperidin-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-[[4-(trifluoromethoxy)piperidin-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 734.77 g/mol, XLogP of 6.62, 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-[[4-(trifluoromethoxy)piperidin-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 169315091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).