tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

C75H73F7N12O4 — CID 160624014

About tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid

tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (PubChem CID 160624014) has the molecular formula C75H73F7N12O4 and a molecular weight of 1339.47 g/mol. Its IUPAC name is tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
• PubChem CID: 160624014
• Molecular Formula: C75H73F7N12O4
• Molecular Weight: 1339.47 g/mol
• Exact Mass: 1338.58
• IUPAC Name: tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)C1.Fc1cccc2c1C(C1CCN(c3ccccc3)C1)n1cncc1-2.Fc1cccc2c1C(C1CCN(c3ccccc3)C1)n1cncc1-2.Fc1cccc2c1C(C1CCNC1)n1cncc1-2.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C20H18FN3.C19H22FN3O2.C14H14FN3.C2HF3O2/c2*21-17-8-4-7-16-18-11-22-13-24(18)20(19(16)17)14-9-10-23(12-14)15-5-2-1-3-6-15;1-19(2,3)25-18(24)22-8-7-12(10-22)17-16-13(5-4-6-14(16)20)15-9-21-11-23(15)17;15-11-3-1-2-10-12-7-17-8-18(12)14(13(10)11)9-4-5-16-6-9;3-2(4,5)1(6)7/h2*1-8,11,13-14,20H,9-10,12H2;4-6,9,11-12,17H,7-8,10H2,1-3H3;1-3,7-9,14,16H,4-6H2;(H,6,7)
• InChIKey: KRZKEIZDUHQUEX-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 156.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.47
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid (CID 160624014) is tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC(C2c3c(F)cccc3-c3cncn32)C1.Fc1cccc2c1C(C1CCN(c3ccccc3)C1)n1cncc1-2.Fc1cccc2c1C(C1CCN(c3ccccc3)C1)n1cncc1-2.Fc1cccc2c1C(C1CCNC1)n1cncc1-2.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?

The InChIKey is KRZKEIZDUHQUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18FN3.C19H22FN3O2.C14H14FN3.C2HF3O2/c2*21-17-8-4-7-16-18-11-22-13-24(18)20(19(16)17)14-9-10-23(12-14)15-5-2-1-3-6-15;1-19(2,3)25-18(24)22-8-7-12(10-22)17-16-13(5-4-6-14(16)20)15-9-21-11-23(15)17;15-11-3-1-2-10-12-7-17-8-18(12)14(13(10)11)9-4-5-16-6-9;3-2(4,5)1(6)7/h2*1-8,11,13-14,20H,9-10,12H2;4-6,9,11-12,17H,7-8,10H2,1-3H3;1-3,7-9,14,16H,4-6H2;(H,6,7).

What are the key properties of tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid?

tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid has a molecular weight of 1339.47 g/mol, XLogP of 14.92, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)pyrrolidine-1-carboxylate;bis(6-fluoro-5-(1-phenylpyrrolidin-3-yl)-5H-imidazo[5,1-a]isoindole);6-fluoro-5-pyrrolidin-3-yl-5H-imidazo[5,1-a]isoindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160624014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).