[4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid)

C33H30ClF9N8O8 — CID 86636345

IUPAC[4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C(=O)N2CCC(Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27ClN8O2.3C2HF3O2/c1-16-10-24(35-38-16)26(37)36-8-6-19(7-9-36)31-23-5-4-20-12-18(23)3-2-17-11-21(14-29-13-17)33-27-30-15-22(28)25(32-20)34-27;3*3-2(4,5)1(6)7/h4-5,10-15,19,31H,2-3,6-9H2,1H3,(H2,30,32,33,34);3*(H,6,7)
InChIKeyZKRHQSMCIYOPOD-UHFFFAOYSA-N
MW873.09 g/mol
LogP7.02
Rot. Bonds3

About [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid)

[4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86636345) has the molecular formula C33H30ClF9N8O8 and a molecular weight of 873.09 g/mol. Its IUPAC name is [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID86636345
Molecular FormulaC33H30ClF9N8O8
Molecular Weight873.09 g/mol
Exact Mass872.17
IUPAC Name[4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C(=O)N2CCC(Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H27ClN8O2.3C2HF3O2/c1-16-10-24(35-38-16)26(37)36-8-6-19(7-9-36)31-23-5-4-20-12-18(23)3-2-17-11-21(14-29-13-17)33-27-30-15-22(28)25(32-20)34-27;3*3-2(4,5)1(6)7/h4-5,10-15,19,31H,2-3,6-9H2,1H3,(H2,30,32,33,34);3*(H,6,7)
InChIKeyZKRHQSMCIYOPOD-UHFFFAOYSA-N
XLogP7.02
TPSA233.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500873.09
LogP ≤ 57.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid) (CID 86636345) is [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid) is Cc1cc(C(=O)N2CCC(Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)no1.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 [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ZKRHQSMCIYOPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O2.3C2HF3O2/c1-16-10-24(35-38-16)26(37)36-8-6-19(7-9-36)31-23-5-4-20-12-18(23)3-2-17-11-21(14-29-13-17)33-27-30-15-22(28)25(32-20)34-27;3*3-2(4,5)1(6)7/h4-5,10-15,19,31H,2-3,6-9H2,1H3,(H2,30,32,33,34);3*(H,6,7).
What are the key properties of [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid)?
[4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 873.09 g/mol, XLogP of 7.02, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(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)amino]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).