5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

C36H35F3N6O3 — CID 169315107

IUPAC5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[C@@H](F)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C36H35F3N6O3/c1-2-23-25(38)7-5-19-12-22(46)13-24(28(19)23)31-30(39)32-29-33(45-15-21-6-8-26(40-21)27(45)16-47-34(29)41-31)43-35(42-32)48-18-36(9-10-36)17-44-11-3-4-20(37)14-44/h1,5,7,12-13,20-21,26-27,40,46H,3-4,6,8-11,14-18H2/t20-,21-,26+,27-/m1/s1
InChIKeyCMQXLCOQQBXVND-VFOOCMBXSA-N
MW656.71 g/mol
LogP5.10
Rot. Bonds6

About 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (PubChem CID 169315107) has the molecular formula C36H35F3N6O3 and a molecular weight of 656.71 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
PubChem CID169315107
Molecular FormulaC36H35F3N6O3
Molecular Weight656.71 g/mol
Exact Mass656.27
IUPAC Name5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC6(CN7CCC[C@@H](F)C7)CC6)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)c12
InChIInChI=1S/C36H35F3N6O3/c1-2-23-25(38)7-5-19-12-22(46)13-24(28(19)23)31-30(39)32-29-33(45-15-21-6-8-26(40-21)27(45)16-47-34(29)41-31)43-35(42-32)48-18-36(9-10-36)17-44-11-3-4-20(37)14-44/h1,5,7,12-13,20-21,26-27,40,46H,3-4,6,8-11,14-18H2/t20-,21-,26+,27-/m1/s1
InChIKeyCMQXLCOQQBXVND-VFOOCMBXSA-N
XLogP5.10
TPSA95.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 55.10
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,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?
The IUPAC name of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol (CID 169315107) is 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),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]3CO4)c12.
What is the InChIKey of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?
The InChIKey is CMQXLCOQQBXVND-VFOOCMBXSA-N. The full InChI is InChI=1S/C36H35F3N6O3/c1-2-23-25(38)7-5-19-12-22(46)13-24(28(19)23)31-30(39)32-29-33(45-15-21-6-8-26(40-21)27(45)16-47-34(29)41-31)43-35(42-32)48-18-36(9-10-36)17-44-11-3-4-20(37)14-44/h1,5,7,12-13,20-21,26-27,40,46H,3-4,6,8-11,14-18H2/t20-,21-,26+,27-/m1/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol?
5-ethynyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol has a molecular weight of 656.71 g/mol, XLogP of 5.10, 6 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,8S)-14-fluoro-17-[[1-[[(3R)-3-fluoropiperidin-1-yl]methyl]cyclopropyl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol is sourced from PubChem (CID 169315107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).