(2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C27H23ClF6N6O3 — CID 160974115

About (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 160974115) has the molecular formula C27H23ClF6N6O3 and a molecular weight of 628.96 g/mol. Its IUPAC name is (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 160974115
• Molecular Formula: C27H23ClF6N6O3
• Molecular Weight: 628.96 g/mol
• Exact Mass: 628.14
• IUPAC Name: (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)[C@@H]1CCCN1
• InChI: InChI=1S/C23H23ClN6O.C4F6O2/c24-18-13-26-23-28-16-4-1-3-14(11-16)6-7-15-12-17(27-21(18)30-23)8-9-19(15)29-22(31)20-5-2-10-25-20;5-3(6,7)1(11)2(12)4(8,9)10/h1,3-4,8-9,11-13,20,25H,2,5-7,10H2,(H,29,31)(H2,26,27,28,30);/t20-;/m0./s1
• InChIKey: SYQGDENMBJFBIV-BDQAORGHSA-N
• XLogP: 5.66
• TPSA: 125.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.96
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 160974115) is (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is SYQGDENMBJFBIV-BDQAORGHSA-N. The full InChI is InChI=1S/C23H23ClN6O.C4F6O2/c24-18-13-26-23-28-16-4-1-3-14(11-16)6-7-15-12-17(27-21(18)30-23)8-9-19(15)29-22(31)20-5-2-10-25-20;5-3(6,7)1(11)2(12)4(8,9)10/h1,3-4,8-9,11-13,20,25H,2,5-7,10H2,(H,29,31)(H2,26,27,28,30);/t20-;/m0./s1.

What are the key properties of (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

(2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 628.96 g/mol, XLogP of 5.66, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-2-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 160974115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).