1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid)

C28H31F6N5O6 — CID 155861063

About 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid)

1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861063) has the molecular formula C28H31F6N5O6 and a molecular weight of 647.57 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155861063
• Molecular Formula: C28H31F6N5O6
• Molecular Weight: 647.57 g/mol
• Exact Mass: 647.22
• IUPAC Name: 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(C(=O)N2CCc3nc4n(c(=O)c3C2)CCC42CCN(CC3CC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29N5O2.2C2HF3O2/c1-16-2-5-20(25-12-16)22(31)28-9-6-19-18(14-28)21(30)29-11-8-24(23(29)26-19)7-10-27(15-24)13-17-3-4-17;2*3-2(4,5)1(6)7/h2,5,12,17H,3-4,6-11,13-15H2,1H3;2*(H,6,7)
• InChIKey: CXCJYHWUPRZMIZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 145.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.57
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid) (CID 155861063) is 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(C(=O)N2CCc3nc4n(c(=O)c3C2)CCC42CCN(CC3CC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CXCJYHWUPRZMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2.2C2HF3O2/c1-16-2-5-20(25-12-16)22(31)28-9-6-19-18(14-28)21(30)29-11-8-24(23(29)26-19)7-10-27(15-24)13-17-3-4-17;2*3-2(4,5)1(6)7/h2,5,12,17H,3-4,6-11,13-15H2,1H3;2*(H,6,7).

What are the key properties of 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid)?

1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 647.57 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(cyclopropylmethyl)-11-(5-methylpyridine-2-carbonyl)spiro[2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-diene-4,3'-pyrrolidine]-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).