tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid

C53H63F3N18O4 — CID 159483037

About tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid

tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 159483037) has the molecular formula C53H63F3N18O4 and a molecular weight of 1073.20 g/mol. Its IUPAC name is tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 159483037
• Molecular Formula: C53H63F3N18O4
• Molecular Weight: 1073.20 g/mol
• Exact Mass: 1072.52
• IUPAC Name: tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1.C[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35N9O2.C23H27N9.C2HF3O2/c1-18-17-35(13-14-36(18)27(38)39-28(2,3)4)24-10-9-23(33-34-24)31-26-30-15-21-20-11-12-29-16-22(20)37(25(21)32-26)19-7-5-6-8-19;1-15-14-31(11-10-25-15)21-7-6-20(29-30-21)27-23-26-12-18-17-8-9-24-13-19(17)32(22(18)28-23)16-4-2-3-5-16;3-2(4,5)1(6)7/h9-12,15-16,18-19H,5-8,13-14,17H2,1-4H3,(H,30,31,32,33);6-9,12-13,15-16,25H,2-5,10-11,14H2,1H3,(H,26,27,28,29);(H,6,7)/t18-;15-;/m11./s1
• InChIKey: LSBQKQWIYREWNA-QJOWLGEGSA-N
• XLogP: 9.13
• TPSA: 248.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.20
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid (CID 159483037) is tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid is C[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1.C[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid?

The InChIKey is LSBQKQWIYREWNA-QJOWLGEGSA-N. The full InChI is InChI=1S/C28H35N9O2.C23H27N9.C2HF3O2/c1-18-17-35(13-14-36(18)27(38)39-28(2,3)4)24-10-9-23(33-34-24)31-26-30-15-21-20-11-12-29-16-22(20)37(25(21)32-26)19-7-5-6-8-19;1-15-14-31(11-10-25-15)21-7-6-20(29-30-21)27-23-26-12-18-17-8-9-24-13-19(17)32(22(18)28-23)16-4-2-3-5-16;3-2(4,5)1(6)7/h9-12,15-16,18-19H,5-8,13-14,17H2,1-4H3,(H,30,31,32,33);6-9,12-13,15-16,25H,2-5,10-11,14H2,1H3,(H,26,27,28,29);(H,6,7)/t18-;15-;/m11./s1.

What are the key properties of tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid?

tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1073.20 g/mol, XLogP of 9.13, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate;8-cyclopentyl-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159483037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).