[5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine

C₁₂₄H₁₀₉F₃₅N₄₆O₃ — CID 159329242

About [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine

[5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine (PubChem CID 159329242) has the molecular formula C₁₂₄H₁₀₉F₃₅N₄₆O₃ and a molecular weight of 2956.48 g/mol. Its IUPAC name is [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine.

Molecular Properties

• Compound Name: [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine
• PubChem CID: 159329242
• Molecular Formula: C₁₂₄H₁₀₉F₃₅N₄₆O₃
• Molecular Weight: 2956.48 g/mol
• Exact Mass: 2954.92
• IUPAC Name: [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine
• SMILES: COC(=O)c1cc2n(n1)CCCn1c(C[C@H](N)Cc3cc(F)ccc3F)nnc1-2.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2c3nc(C(F)(F)F)nn3ccn12.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCCn1nc(C(=O)N3CCCC3)cc1-2.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCc1cnc(C(F)(F)F)nc1-2.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCn1c-2nnc1C(F)(F)F.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCn1cc(C(F)(F)F)nc1-2.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCn1nc(C(F)(F)F)nc1-2
• InChI: InChI=1S/C22H24F3N7O.C19H20F2N6O2.C18H14F6N6.C17H14F6N6.C16H13F6N7.C16H11F6N7.C16H13F6N7/c23-15-11-17(25)16(24)9-13(15)8-14(26)10-20-27-28-21-19-12-18(22(33)30-4-1-2-5-30)29-32(19)7-3-6-31(20)21;1-29-19(28)15-10-16-18-24-23-17(26(18)5-2-6-27(16)25-15)9-13(22)8-11-7-12(20)3-4-14(11)21;19-11-6-13(21)12(20)4-9(11)3-10(25)5-14-28-29-16-15-8(1-2-30(14)16)7-26-17(27-15)18(22,23)24;18-10-6-12(20)11(19)4-8(10)3-9(24)5-14-26-27-16-15-25-13(17(21,22)23)7-28(15)1-2-29(14)16;2*17-9-6-11(19)10(18)4-7(9)3-8(23)5-12-25-26-14-13-24-15(16(20,21)22)27-29(13)2-1-28(12)14;17-9-6-11(19)10(18)4-7(9)3-8(23)5-12-24-25-13-14-26-27-15(16(20,21)22)29(14)2-1-28(12)13/h9,11-12,14H,1-8,10,26H2;3-4,7,10,13H,2,5-6,8-9,22H2,1H3;4,6-7,10H,1-3,5,25H2;4,6-7,9H,1-3,5,24H2;4,6,8H,1-3,5,23H2;1-2,4,6,8H,3,5,23H2;4,6,8H,1-3,5,23H2/t14-;13-;10-;9-;3*8-/m1111111/s1
• InChIKey: LETLTUZXBJYKDU-VKVAXHAXSA-N
• XLogP: 16.10
• TPSA: 614.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 48
• Rotatable Bonds: 30
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2956.48
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine?

The IUPAC name of [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine (CID 159329242) is [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine.

What is the SMILES notation for [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine?

The canonical SMILES for [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine is COC(=O)c1cc2n(n1)CCCn1c(C[C@H](N)Cc3cc(F)ccc3F)nnc1-2.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2c3nc(C(F)(F)F)nn3ccn12.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCCn1nc(C(=O)N3CCCC3)cc1-2.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCc1cnc(C(F)(F)F)nc1-2.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCn1c-2nnc1C(F)(F)F.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCn1cc(C(F)(F)F)nc1-2.N[C@H](Cc1cc(F)c(F)cc1F)Cc1nnc2n1CCn1nc(C(F)(F)F)nc1-2.

What is the InChIKey of [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine?

The InChIKey is LETLTUZXBJYKDU-VKVAXHAXSA-N. The full InChI is InChI=1S/C22H24F3N7O.C19H20F2N6O2.C18H14F6N6.C17H14F6N6.C16H13F6N7.C16H11F6N7.C16H13F6N7/c23-15-11-17(25)16(24)9-13(15)8-14(26)10-20-27-28-21-19-12-18(22(33)30-4-1-2-5-30)29-32(19)7-3-6-31(20)21;1-29-19(28)15-10-16-18-24-23-17(26(18)5-2-6-27(16)25-15)9-13(22)8-11-7-12(20)3-4-14(11)21;19-11-6-13(21)12(20)4-9(11)3-10(25)5-14-28-29-16-15-8(1-2-30(14)16)7-26-17(27-15)18(22,23)24;18-10-6-12(20)11(19)4-8(10)3-9(24)5-14-26-27-16-15-25-13(17(21,22)23)7-28(15)1-2-29(14)16;2*17-9-6-11(19)10(18)4-7(9)3-8(23)5-12-25-26-14-13-24-15(16(20,21)22)27-29(13)2-1-28(12)14;17-9-6-11(19)10(18)4-7(9)3-8(23)5-12-24-25-13-14-26-27-15(16(20,21)22)29(14)2-1-28(12)13/h9,11-12,14H,1-8,10,26H2;3-4,7,10,13H,2,5-6,8-9,22H2,1H3;4,6-7,10H,1-3,5,25H2;4,6-7,9H,1-3,5,24H2;4,6,8H,1-3,5,23H2;1-2,4,6,8H,3,5,23H2;4,6,8H,1-3,5,23H2/t14-;13-;10-;9-;3*8-/m1111111/s1.

What are the key properties of [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine?

[5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine has a molecular weight of 2956.48 g/mol, XLogP of 16.10, 30 rotatable bonds, 7 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-pyrrolidin-1-ylmethanone;methyl 5-[(2R)-2-amino-3-(2,5-difluorophenyl)propyl]-3,4,6,10,11-pentazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene-12-carboxylate;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[10-(trifluoromethyl)-3,4,6,9,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,10,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[11-(trifluoromethyl)-3,4,6,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine;(2R)-1-[12-(trifluoromethyl)-3,4,6,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-5-yl]-3-(2,4,5-trifluorophenyl)propan-2-amine is sourced from PubChem (CID 159329242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159329242 — identifiers, structure, computed properties (public domain)

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