2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)

C36H30ClF9N8O9 — CID 173129437

IUPAC2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2nccc3occc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H27ClN8O3.3C2HF3O2/c31-24-17-34-30-36-22-13-19(15-32-16-22)1-2-20-14-21(35-28(24)37-30)3-4-25(20)42-18-27(40)38-8-10-39(11-9-38)29-23-6-12-41-26(23)5-7-33-29;3*3-2(4,5)1(6)7/h3-7,12-17H,1-2,8-11,18H2,(H2,34,35,36,37);3*(H,6,7)
InChIKeyDVTSSWHUTWNYAG-UHFFFAOYSA-N
MW925.12 g/mol
LogP6.88
Rot. Bonds4

About 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)

2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129437) has the molecular formula C36H30ClF9N8O9 and a molecular weight of 925.12 g/mol. Its IUPAC name is 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID173129437
Molecular FormulaC36H30ClF9N8O9
Molecular Weight925.12 g/mol
Exact Mass924.17
IUPAC Name2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2nccc3occc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H27ClN8O3.3C2HF3O2/c31-24-17-34-30-36-22-13-19(15-32-16-22)1-2-20-14-21(35-28(24)37-30)3-4-25(20)42-18-27(40)38-8-10-39(11-9-38)29-23-6-12-41-26(23)5-7-33-29;3*3-2(4,5)1(6)7/h3-7,12-17H,1-2,8-11,18H2,(H2,34,35,36,37);3*(H,6,7)
InChIKeyDVTSSWHUTWNYAG-UHFFFAOYSA-N
XLogP6.88
TPSA233.44 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.12
LogP ≤ 56.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid) (CID 173129437) is 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid) is O=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(c2nccc3occc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DVTSSWHUTWNYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN8O3.3C2HF3O2/c31-24-17-34-30-36-22-13-19(15-32-16-22)1-2-20-14-21(35-28(24)37-30)3-4-25(20)42-18-27(40)38-8-10-39(11-9-38)29-23-6-12-41-26(23)5-7-33-29;3*3-2(4,5)1(6)7/h3-7,12-17H,1-2,8-11,18H2,(H2,34,35,36,37);3*(H,6,7).
What are the key properties of 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid)?
2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 925.12 g/mol, XLogP of 6.88, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]-1-(4-furo[3,2-c]pyridin-4-ylpiperazin-1-yl)ethanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).