tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid

C51H55Cl2F2N19O10 — CID 159462365

About tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid

tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid (PubChem CID 159462365) has the molecular formula C51H55Cl2F2N19O10 and a molecular weight of 1203.03 g/mol. Its IUPAC name is tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid
• PubChem CID: 159462365
• Molecular Formula: C51H55Cl2F2N19O10
• Molecular Weight: 1203.03 g/mol
• Exact Mass: 1201.37
• IUPAC Name: tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C)c1cc(F)cnc1Cl.Cn1nnc(-c2ccc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O
• InChI: InChI=1S/C21H23ClFN7O4.C16H15ClFN7O2.C14H17N5O4/c1-11(14-8-12(23)9-25-17(14)22)33-19(31)27-18-16(28-29-30(18)5)15-7-6-13(10-24-15)26-20(32)34-21(2,3)4;1-8(11-5-9(18)6-21-14(11)17)27-16(26)22-15-13(23-24-25(15)2)12-4-3-10(19)7-20-12;1-14(2,3)23-13(22)16-8-5-6-9(15-7-8)10-11(12(20)21)19(4)18-17-10/h6-11H,1-5H3,(H,26,32)(H,27,31);3-8H,19H2,1-2H3,(H,22,26);5-7H,1-4H3,(H,16,22)(H,20,21)/t11-;8-;/m11./s1
• InChIKey: LUTBJDFMHZBLIE-RKUQVQRSSA-N
• XLogP: 9.60
• TPSA: 373.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1203.03
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid?

The IUPAC name of tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid (CID 159462365) is tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid.

What is the SMILES notation for tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid?

The canonical SMILES for tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2ccc(N)cn2)nnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C)c1cc(F)cnc1Cl.Cn1nnc(-c2ccc(NC(=O)OC(C)(C)C)cn2)c1C(=O)O.

What is the InChIKey of tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid?

The InChIKey is LUTBJDFMHZBLIE-RKUQVQRSSA-N. The full InChI is InChI=1S/C21H23ClFN7O4.C16H15ClFN7O2.C14H17N5O4/c1-11(14-8-12(23)9-25-17(14)22)33-19(31)27-18-16(28-29-30(18)5)15-7-6-13(10-24-15)26-20(32)34-21(2,3)4;1-8(11-5-9(18)6-21-14(11)17)27-16(26)22-15-13(23-24-25(15)2)12-4-3-10(19)7-20-12;1-14(2,3)23-13(22)16-8-5-6-9(15-7-8)10-11(12(20)21)19(4)18-17-10/h6-11H,1-5H3,(H,26,32)(H,27,31);3-8H,19H2,1-2H3,(H,22,26);5-7H,1-4H3,(H,16,22)(H,20,21)/t11-;8-;/m11./s1.

What are the key properties of tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid?

tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid has a molecular weight of 1203.03 g/mol, XLogP of 9.60, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid is sourced from PubChem (CID 159462365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).