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

C39H39F5N6O3 — CID 169315148

IUPAC5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-methoxy-4-(trifluoromethyl)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)(C(F)(F)F)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C39H39F5N6O3/c1-3-24-26(40)6-4-21-16-23(51)17-25(30(21)24)33-32(41)34-31-28(46-33)8-9-29-27-7-5-22(45-27)18-50(29)35(31)48-36(47-34)53-20-37(10-11-37)19-49-14-12-38(52-2,13-15-49)39(42,43)44/h1,4,6,16-17,22,27,29,45,51H,5,7-15,18-20H2,2H3/t22-,27+,29-/m1/s1
InChIKeyAEPGIHLWAFOBAX-KBKXWFDOSA-N
MW734.77 g/mol
LogP6.27
Rot. Bonds7

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-methoxy-4-(trifluoromethyl)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-methoxy-4-(trifluoromethyl)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 169315148) 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)-14-fluoro-17-[[1-[[4-methoxy-4-(trifluoromethyl)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-methoxy-4-(trifluoromethyl)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 CID169315148
Molecular FormulaC39H39F5N6O3
Molecular Weight734.77 g/mol
Exact Mass734.30
IUPAC Name5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-methoxy-4-(trifluoromethyl)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)(C(F)(F)F)CC7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C39H39F5N6O3/c1-3-24-26(40)6-4-21-16-23(51)17-25(30(21)24)33-32(41)34-31-28(46-33)8-9-29-27-7-5-22(45-27)18-50(29)35(31)48-36(47-34)53-20-37(10-11-37)19-49-14-12-38(52-2,13-15-49)39(42,43)44/h1,4,6,16-17,22,27,29,45,51H,5,7-15,18-20H2,2H3/t22-,27+,29-/m1/s1
InChIKeyAEPGIHLWAFOBAX-KBKXWFDOSA-N
XLogP6.27
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 ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-methoxy-4-(trifluoromethyl)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-methoxy-4-(trifluoromethyl)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 169315148) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-methoxy-4-(trifluoromethyl)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-methoxy-4-(trifluoromethyl)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-methoxy-4-(trifluoromethyl)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)(C(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-methoxy-4-(trifluoromethyl)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 AEPGIHLWAFOBAX-KBKXWFDOSA-N. The full InChI is InChI=1S/C39H39F5N6O3/c1-3-24-26(40)6-4-21-16-23(51)17-25(30(21)24)33-32(41)34-31-28(46-33)8-9-29-27-7-5-22(45-27)18-50(29)35(31)48-36(47-34)53-20-37(10-11-37)19-49-14-12-38(52-2,13-15-49)39(42,43)44/h1,4,6,16-17,22,27,29,45,51H,5,7-15,18-20H2,2H3/t22-,27+,29-/m1/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[[4-methoxy-4-(trifluoromethyl)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-methoxy-4-(trifluoromethyl)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 734.77 g/mol, XLogP of 6.27, 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-methoxy-4-(trifluoromethyl)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 169315148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).