(3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H25ClF6N6O5 — CID 86636140

About (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636140) has the molecular formula C27H25ClF6N6O5 and a molecular weight of 662.98 g/mol. Its IUPAC name is (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86636140
• Molecular Formula: C27H25ClF6N6O5
• Molecular Weight: 662.98 g/mol
• Exact Mass: 662.15
• IUPAC Name: (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)[C@@H]1CCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23ClN6O.2C2HF3O2/c24-19-13-26-23-28-17-3-1-2-14(10-17)4-5-15-11-18(27-21(19)30-23)6-7-20(15)29-22(31)16-8-9-25-12-16;2*3-2(4,5)1(6)7/h1-3,6-7,10-11,13,16,25H,4-5,8-9,12H2,(H,29,31)(H2,26,27,28,30);2*(H,6,7)/t16-;;/m1../s1
• InChIKey: DQJQUORMWAEDAM-GGMCWBHBSA-N
• XLogP: 5.53
• TPSA: 165.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.98
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 86636140) is (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)[C@@H]1CCNC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DQJQUORMWAEDAM-GGMCWBHBSA-N. The full InChI is InChI=1S/C23H23ClN6O.2C2HF3O2/c24-19-13-26-23-28-17-3-1-2-14(10-17)4-5-15-11-18(27-21(19)30-23)6-7-20(15)29-22(31)16-8-9-25-12-16;2*3-2(4,5)1(6)7/h1-3,6-7,10-11,13,16,25H,4-5,8-9,12H2,(H,29,31)(H2,26,27,28,30);2*(H,6,7)/t16-;;/m1../s1.

What are the key properties of (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 662.98 g/mol, XLogP of 5.53, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-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-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).