[[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride

C35H37Cl3F2N8O5S — CID 173153985

About [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride

[[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride (PubChem CID 173153985) has the molecular formula C35H37Cl3F2N8O5S and a molecular weight of 826.15 g/mol. Its IUPAC name is [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride.

Molecular Properties

• Compound Name: [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride
• PubChem CID: 173153985
• Molecular Formula: C35H37Cl3F2N8O5S
• Molecular Weight: 826.15 g/mol
• Exact Mass: 824.16
• IUPAC Name: [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride
• SMILES: CC(=O)OC(c1cccnc1NC(=O)OCC[N+]1(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C=NC=N1)N(C)C.Cl.Cl.[Cl-]
• InChI: InChI=1S/C35H34F2N8O5S.3ClH/c1-22(32-42-30(18-51-32)25-9-7-24(17-38)8-10-25)35(48,28-12-11-26(36)16-29(28)37)19-45(21-39-20-41-45)14-15-49-34(47)43-31-27(6-5-13-40-31)33(44(3)4)50-23(2)46;;;/h5-13,16,18,20-22,33,48H,14-15,19H2,1-4H3;3*1H/t22-,33?,35+,45?;;;/m0.../s1
• InChIKey: NMIMVEPCUAQNOE-XZWBEFSWSA-N
• XLogP: 3.37
• TPSA: 162.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.15
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride?

The IUPAC name of [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride (CID 173153985) is [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride.

What is the SMILES notation for [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride?

The canonical SMILES for [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride is CC(=O)OC(c1cccnc1NC(=O)OCC[N+]1(C[C@](O)(c2ccc(F)cc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C=NC=N1)N(C)C.Cl.Cl.[Cl-].

What is the InChIKey of [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride?

The InChIKey is NMIMVEPCUAQNOE-XZWBEFSWSA-N. The full InChI is InChI=1S/C35H34F2N8O5S.3ClH/c1-22(32-42-30(18-51-32)25-9-7-24(17-38)8-10-25)35(48,28-12-11-26(36)16-29(28)37)19-45(21-39-20-41-45)14-15-49-34(47)43-31-27(6-5-13-40-31)33(44(3)4)50-23(2)46;;;/h5-13,16,18,20-22,33,48H,14-15,19H2,1-4H3;3*1H/t22-,33?,35+,45?;;;/m0.../s1.

What are the key properties of [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride?

[[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride has a molecular weight of 826.15 g/mol, XLogP of 3.37, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]-(dimethylamino)methyl] acetate;chloride;dihydrochloride is sourced from PubChem (CID 173153985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).