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

C36H31ClF9N9O8 — CID 173129453

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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129453) has the molecular formula C36H31ClF9N9O8 and a molecular weight of 924.13 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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173129453
• Molecular Formula: C36H31ClF9N9O8
• Molecular Weight: 924.13 g/mol
• Exact Mass: 923.18
• IUPAC Name: 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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(C[C@H]1CCCN(c2nc3cccnc3o2)C1)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
• InChI: InChI=1S/C30H28ClN9O2.3C2HF3O2/c31-23-16-34-29-36-22-11-18(14-32-15-22)5-6-20-13-21(35-27(23)39-29)7-8-24(20)37-26(41)12-19-3-2-10-40(17-19)30-38-25-4-1-9-33-28(25)42-30;3*3-2(4,5)1(6)7/h1,4,7-9,11,13-16,19H,2-3,5-6,10,12,17H2,(H,37,41)(H2,34,35,36,39);3*(H,6,7)/t19-;;;/m1.../s1
• InChIKey: JASWOQQBAFQYBU-RGFWRHHQSA-N
• XLogP: 7.79
• TPSA: 245.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	924.13
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173129453) 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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is O=C(C[C@H]1CCCN(c2nc3cccnc3o2)C1)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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is JASWOQQBAFQYBU-RGFWRHHQSA-N. The full InChI is InChI=1S/C30H28ClN9O2.3C2HF3O2/c31-23-16-34-29-36-22-11-18(14-32-15-22)5-6-20-13-21(35-27(23)39-29)7-8-24(20)37-26(41)12-19-3-2-10-40(17-19)30-38-25-4-1-9-33-28(25)42-30;3*3-2(4,5)1(6)7/h1,4,7-9,11,13-16,19H,2-3,5-6,10,12,17H2,(H,37,41)(H2,34,35,36,39);3*(H,6,7)/t19-;;;/m1.../s1.

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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 924.13 g/mol, XLogP of 7.79, 4 rotatable bonds, 6 hydrogen bond donors, and 13 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-[(3R)-1-([1,3]oxazolo[5,4-b]pyridin-2-yl)piperidin-3-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).