ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C39H41F11N6O2 — CID 169255479

IUPACethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC)nc5c3F)N3CCNCC3CC4)c12.C1CC2CCCN2C1.CC.OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H21F2N5O.C7H13N.C4HF9O.C2H6/c1-3-16-18(27)9-7-14-5-4-6-17(20(14)16)23-22(28)24-21-19(30-23)10-8-15-13-29-11-12-33(15)25(21)32-26(31-24)34-2;1-3-7-4-2-6-8(7)5-1;5-2(6,7)1(14,3(8,9)10)4(11,12)13;1-2/h1,4-7,9,15,29H,8,10-13H2,2H3;7H,1-6H2;14H;1-2H3
InChIKeyPBHOHZGXBXORAT-UHFFFAOYSA-N
MW834.77 g/mol
LogP8.51
Rot. Bonds2

About ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine

ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 169255479) has the molecular formula C39H41F11N6O2 and a molecular weight of 834.77 g/mol. Its IUPAC name is ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Nameethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID169255479
Molecular FormulaC39H41F11N6O2
Molecular Weight834.77 g/mol
Exact Mass834.31
IUPAC Nameethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC)nc5c3F)N3CCNCC3CC4)c12.C1CC2CCCN2C1.CC.OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H21F2N5O.C7H13N.C4HF9O.C2H6/c1-3-16-18(27)9-7-14-5-4-6-17(20(14)16)23-22(28)24-21-19(30-23)10-8-15-13-29-11-12-33(15)25(21)32-26(31-24)34-2;1-3-7-4-2-6-8(7)5-1;5-2(6,7)1(14,3(8,9)10)4(11,12)13;1-2/h1,4-7,9,15,29H,8,10-13H2,2H3;7H,1-6H2;14H;1-2H3
InChIKeyPBHOHZGXBXORAT-UHFFFAOYSA-N
XLogP8.51
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.77
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine
CID 162369735
US11453683, Example 179
CID 156124706
US11453683, Example 281
CID 156125086
US11453683, Example 189
CID 156125087
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521255
US11453683, Example 426
CID 156124749
US11453683, Example 381
CID 156125170
US20230279025, Example 465
CID 168679341
US20230339981, Example 195
CID 169314951
US20230339981, Example 115
CID 169314969
US20230339981, Example 164
CID 169314975
US20230339981, Example 173
CID 169315018

Frequently Asked Questions

What is the IUPAC name of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 169255479) is ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(OC)nc5c3F)N3CCNCC3CC4)c12.C1CC2CCCN2C1.CC.OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is PBHOHZGXBXORAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O.C7H13N.C4HF9O.C2H6/c1-3-16-18(27)9-7-14-5-4-6-17(20(14)16)23-22(28)24-21-19(30-23)10-8-15-13-29-11-12-33(15)25(21)32-26(31-24)34-2;1-3-7-4-2-6-8(7)5-1;5-2(6,7)1(14,3(8,9)10)4(11,12)13;1-2/h1,4-7,9,15,29H,8,10-13H2,2H3;7H,1-6H2;14H;1-2H3.
What are the key properties of ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 834.77 g/mol, XLogP of 8.51, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;12-(8-ethynyl-7-fluoronaphthalen-1-yl)-13-fluoro-16-methoxy-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol;2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 169255479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).