1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde

C82H92Cl3F6N21O21 — CID 160882584

About 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde

1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 160882584) has the molecular formula C82H92Cl3F6N21O21 and a molecular weight of 1928.11 g/mol. Its IUPAC name is 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160882584
• Molecular Formula: C82H92Cl3F6N21O21
• Molecular Weight: 1928.11 g/mol
• Exact Mass: 1925.57
• IUPAC Name: 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3cc([N+](=O)[O-])ccc32)C1.CC(C)(C)OC(=O)NC1CC(NCC(=O)NCc2cccc(Cl)c2F)C1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(N)C2)c2ccc([N+](=O)[O-])cc12.NC(=O)c1nn(CC(=O)O)c2ccc([N+](=O)[O-])cc12.O=CC(F)(F)F
• InChI: InChI=1S/C28H31ClFN7O7.C23H23ClFN7O5.C18H25ClFN3O3.C10H8N4O5.C2HF3O.CH4/c1-28(2,3)44-27(41)33-16-9-18(10-16)35(13-22(38)32-12-15-5-4-6-20(29)24(15)30)23(39)14-36-21-8-7-17(37(42)43)11-19(21)25(34-36)26(31)40;24-17-3-1-2-12(21(17)25)9-28-19(33)10-30(15-6-13(26)7-15)20(34)11-31-18-5-4-14(32(36)37)8-16(18)22(29-31)23(27)35;1-18(2,3)26-17(25)23-13-7-12(8-13)21-10-15(24)22-9-11-5-4-6-14(19)16(11)20;11-10(17)9-6-3-5(14(18)19)1-2-7(6)13(12-9)4-8(15)16;3-2(4,5)1-6;/h4-8,11,16,18H,9-10,12-14H2,1-3H3,(H2,31,40)(H,32,38)(H,33,41);1-5,8,13,15H,6-7,9-11,26H2,(H2,27,35)(H,28,33);4-6,12-13,21H,7-10H2,1-3H3,(H,22,24)(H,23,25);1-3H,4H2,(H2,11,17)(H,15,16);1H;1H4
• InChIKey: SNFNCNSZDAKACD-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 609.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1928.11
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde (CID 160882584) is 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3cc([N+](=O)[O-])ccc32)C1.CC(C)(C)OC(=O)NC1CC(NCC(=O)NCc2cccc(Cl)c2F)C1.NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC(N)C2)c2ccc([N+](=O)[O-])cc12.NC(=O)c1nn(CC(=O)O)c2ccc([N+](=O)[O-])cc12.O=CC(F)(F)F.

What is the InChIKey of 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is SNFNCNSZDAKACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O7.C23H23ClFN7O5.C18H25ClFN3O3.C10H8N4O5.C2HF3O.CH4/c1-28(2,3)44-27(41)33-16-9-18(10-16)35(13-22(38)32-12-15-5-4-6-20(29)24(15)30)23(39)14-36-21-8-7-17(37(42)43)11-19(21)25(34-36)26(31)40;24-17-3-1-2-12(21(17)25)9-28-19(33)10-30(15-6-13(26)7-15)20(34)11-31-18-5-4-14(32(36)37)8-16(18)22(29-31)23(27)35;1-18(2,3)26-17(25)23-13-7-12(8-13)21-10-15(24)22-9-11-5-4-6-14(19)16(11)20;11-10(17)9-6-3-5(14(18)19)1-2-7(6)13(12-9)4-8(15)16;3-2(4,5)1-6;/h4-8,11,16,18H,9-10,12-14H2,1-3H3,(H2,31,40)(H,32,38)(H,33,41);1-5,8,13,15H,6-7,9-11,26H2,(H2,27,35)(H,28,33);4-6,12-13,21H,7-10H2,1-3H3,(H,22,24)(H,23,25);1-3H,4H2,(H2,11,17)(H,15,16);1H;1H4.

What are the key properties of 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde?

1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1928.11 g/mol, XLogP of 8.76, 29 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-aminocyclobutyl)-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]-5-nitroindazole-3-carboxamide;tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;tert-butyl N-[3-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate;2-(3-carbamoyl-5-nitroindazol-1-yl)acetic acid;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160882584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).