N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)

C35H30ClF9N10O8 — CID 173129615

IUPACN-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(CN1CCN(c2nc3cccnc3o2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H27ClN10O2.3C2HF3O2/c30-22-16-33-28-35-21-12-18(14-31-15-21)3-4-19-13-20(34-26(22)38-28)5-6-23(19)36-25(41)17-39-8-10-40(11-9-39)29-37-24-2-1-7-32-27(24)42-29;3*3-2(4,5)1(6)7/h1-2,5-7,12-16H,3-4,8-11,17H2,(H,36,41)(H2,33,34,35,38);3*(H,6,7)
InChIKeyXOAGLZZWNNMLHP-UHFFFAOYSA-N
MW925.12 g/mol
LogP6.31
Rot. Bonds4

About N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)

N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129615) has the molecular formula C35H30ClF9N10O8 and a molecular weight of 925.12 g/mol. Its IUPAC name is N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID173129615
Molecular FormulaC35H30ClF9N10O8
Molecular Weight925.12 g/mol
Exact Mass924.18
IUPAC NameN-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(CN1CCN(c2nc3cccnc3o2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H27ClN10O2.3C2HF3O2/c30-22-16-33-28-35-21-12-18(14-31-15-21)3-4-19-13-20(34-26(22)38-28)5-6-23(19)36-25(41)17-39-8-10-40(11-9-39)29-37-24-2-1-7-32-27(24)42-29;3*3-2(4,5)1(6)7/h1-2,5-7,12-16H,3-4,8-11,17H2,(H,36,41)(H2,33,34,35,38);3*(H,6,7)
InChIKeyXOAGLZZWNNMLHP-UHFFFAOYSA-N
XLogP6.31
TPSA249.13 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500925.12
LogP ≤ 56.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173129615) is N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is O=C(CN1CCN(c2nc3cccnc3o2)CC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.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 N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XOAGLZZWNNMLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN10O2.3C2HF3O2/c30-22-16-33-28-35-21-12-18(14-31-15-21)3-4-19-13-20(34-26(22)38-28)5-6-23(19)36-25(41)17-39-8-10-40(11-9-39)29-37-24-2-1-7-32-27(24)42-29;3*3-2(4,5)1(6)7/h1-2,5-7,12-16H,3-4,8-11,17H2,(H,36,41)(H2,33,34,35,38);3*(H,6,7).
What are the key properties of N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?
N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 925.12 g/mol, XLogP of 6.31, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(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)-2-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).