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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)

C35H32ClF9N8O8 — CID 173129878

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-(pyridin-3-ylmethyl)piperazin-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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129878) has the molecular formula C35H32ClF9N8O8 and a molecular weight of 899.12 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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173129878
• Molecular Formula: C35H32ClF9N8O8
• Molecular Weight: 899.12 g/mol
• Exact Mass: 898.19
• IUPAC Name: 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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(Cc2cccnc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H29ClN8O2.3C2HF3O2/c30-25-17-33-29-35-24-12-20(14-32-16-24)3-4-22-13-23(34-28(25)36-29)5-6-26(22)40-19-27(39)38-10-8-37(9-11-38)18-21-2-1-7-31-15-21;3*3-2(4,5)1(6)7/h1-2,5-7,12-17H,3-4,8-11,18-19H2,(H2,33,34,35,36);3*(H,6,7)
• InChIKey: XUMXNGLUBORNQD-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 220.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.12
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-(pyridin-3-ylmethyl)piperazin-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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) (CID 173129878) 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-(pyridin-3-ylmethyl)piperazin-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-(pyridin-3-ylmethyl)piperazin-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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) is O=C(COc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(Cc2cccnc2)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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is XUMXNGLUBORNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O2.3C2HF3O2/c30-25-17-33-29-35-24-12-20(14-32-16-24)3-4-22-13-23(34-28(25)36-29)5-6-26(22)40-19-27(39)38-10-8-37(9-11-38)18-21-2-1-7-31-15-21;3*3-2(4,5)1(6)7/h1-2,5-7,12-17H,3-4,8-11,18-19H2,(H2,33,34,35,36);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-(pyridin-3-ylmethyl)piperazin-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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 899.12 g/mol, XLogP of 6.13, 5 rotatable bonds, 5 hydrogen bond donors, and 12 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-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).