[4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)

C35H32ClF9N8O8 — CID 86636362

IUPAC[4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C29H29ClN8O2.3C2HF3O2/c30-24-17-34-29-36-23-13-20(15-32-16-23)1-2-21-14-22(35-27(24)37-29)3-4-26(21)40-12-7-19-5-10-38(11-6-19)28(39)25-18-31-8-9-33-25;3*3-2(4,5)1(6)7/h3-4,8-9,13-19H,1-2,5-7,10-12H2,(H2,34,35,36,37);3*(H,6,7)
InChIKeyNQKOLLANXPQXAE-UHFFFAOYSA-N
MW899.12 g/mol
LogP7.12
Rot. Bonds5

About [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)

[4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86636362) has the molecular formula C35H32ClF9N8O8 and a molecular weight of 899.12 g/mol. Its IUPAC name is [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID86636362
Molecular FormulaC35H32ClF9N8O8
Molecular Weight899.12 g/mol
Exact Mass898.19
IUPAC Name[4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C29H29ClN8O2.3C2HF3O2/c30-24-17-34-29-36-23-13-20(15-32-16-23)1-2-21-14-22(35-27(24)37-29)3-4-26(21)40-12-7-19-5-10-38(11-6-19)28(39)25-18-31-8-9-33-25;3*3-2(4,5)1(6)7/h3-4,8-9,13-19H,1-2,5-7,10-12H2,(H2,34,35,36,37);3*(H,6,7)
InChIKeyNQKOLLANXPQXAE-UHFFFAOYSA-N
XLogP7.12
TPSA229.95 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.12
LogP ≤ 57.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid) (CID 86636362) is [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC(CCOc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.
What is the InChIKey of [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is NQKOLLANXPQXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O2.3C2HF3O2/c30-24-17-34-29-36-23-13-20(15-32-16-23)1-2-21-14-22(35-27(24)37-29)3-4-26(21)40-12-7-19-5-10-38(11-6-19)28(39)25-18-31-8-9-33-25;3*3-2(4,5)1(6)7/h3-4,8-9,13-19H,1-2,5-7,10-12H2,(H2,34,35,36,37);3*(H,6,7).
What are the key properties of [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)?
[4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 899.12 g/mol, XLogP of 7.12, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[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]ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).