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-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)

C36H31ClF9N9O7 — CID 173129533

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-[1-(5-cyano-2-pyridinyl)piperidin-4-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-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129533) has the molecular formula C36H31ClF9N9O7 and a molecular weight of 908.13 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-[1-(5-cyano-2-pyridinyl)piperidin-4-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-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173129533
• Molecular Formula: C36H31ClF9N9O7
• Molecular Weight: 908.13 g/mol
• Exact Mass: 907.19
• 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-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1ccc(N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H28ClN9O.3C2HF3O2/c31-25-18-35-30-37-24-11-20(15-33-17-24)1-3-22-13-23(36-29(25)39-30)4-5-26(22)38-28(41)12-19-7-9-40(10-8-19)27-6-2-21(14-32)16-34-27;3*3-2(4,5)1(6)7/h2,4-6,11,13,15-19H,1,3,7-10,12H2,(H,38,41)(H2,35,36,37,39);3*(H,6,7)
• InChIKey: JRLYQIDRSQXWTF-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 243.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	908.13
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[1-(5-cyano-2-pyridinyl)piperidin-4-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-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173129533) 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-[1-(5-cyano-2-pyridinyl)piperidin-4-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-[1-(5-cyano-2-pyridinyl)piperidin-4-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-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is N#Cc1ccc(N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)nc1.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-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is JRLYQIDRSQXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN9O.3C2HF3O2/c31-25-18-35-30-37-24-11-20(15-33-17-24)1-3-22-13-23(36-29(25)39-30)4-5-26(22)38-28(41)12-19-7-9-40(10-8-19)27-6-2-21(14-32)16-34-27;3*3-2(4,5)1(6)7/h2,4-6,11,13,15-19H,1,3,7-10,12H2,(H,38,41)(H2,35,36,37,39);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-[1-(5-cyano-2-pyridinyl)piperidin-4-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-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 908.13 g/mol, XLogP of 7.52, 4 rotatable bonds, 6 hydrogen bond donors, and 12 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-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).