5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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

C38H39F3N6O2 — CID 169315635

IUPAC5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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(F)CC7)CC6)nc5c3F)N3C[C@@]5(C)CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C38H39F3N6O2/c1-3-24-26(40)5-4-21-16-23(48)17-25(30(21)24)33-32(41)34-31-28(42-33)6-7-29-27-8-11-37(2,45-27)18-47(29)35(31)44-36(43-34)49-20-38(12-13-38)19-46-14-9-22(39)10-15-46/h1,4-5,16-17,22,27,29,45,48H,6-15,18-20H2,2H3/t27-,29+,37+/m0/s1
InChIKeyUDTBHYBNCBZVHC-ZRPFIRPZSA-N
MW668.76 g/mol
LogP6.05
Rot. Bonds6

About 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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 169315635) has the molecular formula C38H39F3N6O2 and a molecular weight of 668.76 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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 CID169315635
Molecular FormulaC38H39F3N6O2
Molecular Weight668.76 g/mol
Exact Mass668.31
IUPAC Name5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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(F)CC7)CC6)nc5c3F)N3C[C@@]5(C)CC[C@H](N5)[C@H]3CC4)c12
InChIInChI=1S/C38H39F3N6O2/c1-3-24-26(40)5-4-21-16-23(48)17-25(30(21)24)33-32(41)34-31-28(42-33)6-7-29-27-8-11-37(2,45-27)18-47(29)35(31)44-36(43-34)49-20-38(12-13-38)19-46-14-9-22(39)10-15-46/h1,4-5,16-17,22,27,29,45,48H,6-15,18-20H2,2H3/t27-,29+,37+/m0/s1
InChIKeyUDTBHYBNCBZVHC-ZRPFIRPZSA-N
XLogP6.05
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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 169315635) is 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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(F)CC7)CC6)nc5c3F)N3C[C@@]5(C)CC[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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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 UDTBHYBNCBZVHC-ZRPFIRPZSA-N. The full InChI is InChI=1S/C38H39F3N6O2/c1-3-24-26(40)5-4-21-16-23(48)17-25(30(21)24)33-32(41)34-31-28(42-33)6-7-29-27-8-11-37(2,45-27)18-47(29)35(31)44-36(43-34)49-20-38(12-13-38)19-46-14-9-22(39)10-15-46/h1,4-5,16-17,22,27,29,45,48H,6-15,18-20H2,2H3/t27-,29+,37+/m0/s1.
What are the key properties of 5-ethynyl-6-fluoro-4-[(4R,7S,8R)-14-fluoro-17-[[1-[(4-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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 668.76 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-fluoropiperidin-1-yl)methyl]cyclopropyl]methoxy]-4-methyl-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 169315635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).