disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide

C84H89ClF8N20Na2O13 — CID 160535289

About disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide

disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide (PubChem CID 160535289) has the molecular formula C84H89ClF8N20Na2O13 and a molecular weight of 1820.18 g/mol. Its IUPAC name is disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide.

Molecular Properties

• Compound Name: disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide
• PubChem CID: 160535289
• Molecular Formula: C84H89ClF8N20Na2O13
• Molecular Weight: 1820.18 g/mol
• Exact Mass: 1818.63
• IUPAC Name: disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide
• SMILES: CCF.CCF.CCF.COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2F)c1.COC(=O)c1cc(/N=C(\F)Cl)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(NC(=O)C(C)(F)F)cc(-c2ccc(C)cn2)c1.C[C@H](N)CO.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3F)c2)nc1.[N-]=[N+]=[N-].[Na+].[Na+].[OH-]
• InChI: InChI=1S/C17H16F2N2O3.C15H12ClFN2O2.C15H12FN5O2.C14H10FN5O2.C14H14N2O2.C3H9NO.3C2H5F.N3.2Na.H2O/c1-10-4-5-14(20-9-10)11-6-12(15(22)24-3)8-13(7-11)21-16(23)17(2,18)19;1-9-3-4-13(18-8-9)10-5-11(14(20)21-2)7-12(6-10)19-15(16)17;1-9-3-4-13(17-8-9)10-5-11(14(22)23-2)7-12(6-10)21-15(16)18-19-20-21;1-8-2-3-12(16-7-8)9-4-10(13(21)22)6-11(5-9)20-14(15)17-18-19-20;1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-3(4)2-5;3*1-2-3;1-3-2;;;/h4-9H,1-3H3,(H,21,23);3-8H,1-2H3;3-8H,1-2H3;2-7H,1H3,(H,21,22);3-8H,15H2,1-2H3;3,5H,2,4H2,1H3;3*2H2,1H3;;;;1H2/q;;;;;;;;;-1;2*+1;/p-1/b;19-15-;;;;;;;;;;;/t;;;;;3-;;;;;;;/m.....0......./s1
• InChIKey: KCWBJKLWLNEDQJ-SWVAGPJHSA-M
• XLogP: 10.68
• TPSA: 496.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.18
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide?

The IUPAC name of disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide (CID 160535289) is disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide.

What is the SMILES notation for disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide?

The canonical SMILES for disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide is CCF.CCF.CCF.COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2F)c1.COC(=O)c1cc(/N=C(\F)Cl)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(NC(=O)C(C)(F)F)cc(-c2ccc(C)cn2)c1.C[C@H](N)CO.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3F)c2)nc1.[N-]=[N+]=[N-].[Na+].[Na+].[OH-].

What is the InChIKey of disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide?

The InChIKey is KCWBJKLWLNEDQJ-SWVAGPJHSA-M. The full InChI is InChI=1S/C17H16F2N2O3.C15H12ClFN2O2.C15H12FN5O2.C14H10FN5O2.C14H14N2O2.C3H9NO.3C2H5F.N3.2Na.H2O/c1-10-4-5-14(20-9-10)11-6-12(15(22)24-3)8-13(7-11)21-16(23)17(2,18)19;1-9-3-4-13(18-8-9)10-5-11(14(20)21-2)7-12(6-10)19-15(16)17;1-9-3-4-13(17-8-9)10-5-11(14(22)23-2)7-12(6-10)21-15(16)18-19-20-21;1-8-2-3-12(16-7-8)9-4-10(13(21)22)6-11(5-9)20-14(15)17-18-19-20;1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-3(4)2-5;3*1-2-3;1-3-2;;;/h4-9H,1-3H3,(H,21,23);3-8H,1-2H3;3-8H,1-2H3;2-7H,1H3,(H,21,22);3-8H,15H2,1-2H3;3,5H,2,4H2,1H3;3*2H2,1H3;;;;1H2/q;;;;;;;;;-1;2*+1;/p-1/b;19-15-;;;;;;;;;;;/t;;;;;3-;;;;;;;/m.....0......./s1.

What are the key properties of disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide?

disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide has a molecular weight of 1820.18 g/mol, XLogP of 10.68, 16 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide is sourced from PubChem (CID 160535289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).