disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide

C104H104ClF10N25Na2O15 — CID 162124346

About disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide

disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide (PubChem CID 162124346) has the molecular formula C104H104ClF10N25Na2O15 and a molecular weight of 2215.55 g/mol. Its IUPAC name is disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide.

Molecular Properties

• Compound Name: disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide
• PubChem CID: 162124346
• Molecular Formula: C104H104ClF10N25Na2O15
• Molecular Weight: 2215.55 g/mol
• Exact Mass: 2213.75
• IUPAC Name: disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide
• SMILES: COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2C(C)(F)F)c1.COC(=O)c1cc(/N=C(\Cl)C(C)(F)F)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)C[C@@H](C)CO)cc(-n3nnnc3C(C)(F)F)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1.[N-]=[N+]=[N-].[Na+].[Na+].[OH-]
• InChI: InChI=1S/C20H21F2N5O2.C17H15ClF2N2O2.C17H15F2N5O2.C17H16F2N2O3.C16H13F2N5O2.C14H14N2O2.C3H9NO.N3.2Na.H2O/c1-12-4-5-17(23-10-12)14-7-15(18(29)6-13(2)11-28)9-16(8-14)27-19(20(3,21)22)24-25-26-27;1-10-4-5-14(21-9-10)11-6-12(15(23)24-3)8-13(7-11)22-16(18)17(2,19)20;1-10-4-5-14(20-9-10)11-6-12(15(25)26-3)8-13(7-11)24-16(17(2,18)19)21-22-23-24;1-10-4-5-14(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(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23;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;1-3-2;;;/h4-5,7-10,13,28H,6,11H2,1-3H3;4-9H,1-3H3;4-9H,1-3H3;4-9H,1-3H3,(H,21,23);3-8H,1-2H3,(H,24,25);3-8H,15H2,1-2H3;3,5H,2,4H2,1H3;;;;1H2/q;;;;;;;-1;2*+1;/p-1/b;22-16-;;;;;;;;;/t13-;;;;;;3-;;;;/m1.....0..../s1
• InChIKey: AKCDMKLFLIMNKT-JKFHYDMUSA-M
• XLogP: 13.77
• TPSA: 590.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2215.55
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

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;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide?

The IUPAC name of disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide (CID 162124346) is disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide.

What is the SMILES notation for disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide?

The canonical SMILES for disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide is COC(=O)c1cc(-c2ccc(C)cn2)cc(-n2nnnc2C(C)(F)F)c1.COC(=O)c1cc(/N=C(\Cl)C(C)(F)F)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)C[C@@H](C)CO)cc(-n3nnnc3C(C)(F)F)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1.[N-]=[N+]=[N-].[Na+].[Na+].[OH-].

What is the InChIKey of disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide?

The InChIKey is AKCDMKLFLIMNKT-JKFHYDMUSA-M. The full InChI is InChI=1S/C20H21F2N5O2.C17H15ClF2N2O2.C17H15F2N5O2.C17H16F2N2O3.C16H13F2N5O2.C14H14N2O2.C3H9NO.N3.2Na.H2O/c1-12-4-5-17(23-10-12)14-7-15(18(29)6-13(2)11-28)9-16(8-14)27-19(20(3,21)22)24-25-26-27;1-10-4-5-14(21-9-10)11-6-12(15(23)24-3)8-13(7-11)22-16(18)17(2,19)20;1-10-4-5-14(20-9-10)11-6-12(15(25)26-3)8-13(7-11)24-16(17(2,18)19)21-22-23-24;1-10-4-5-14(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(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23;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;1-3-2;;;/h4-5,7-10,13,28H,6,11H2,1-3H3;4-9H,1-3H3;4-9H,1-3H3;4-9H,1-3H3,(H,21,23);3-8H,1-2H3,(H,24,25);3-8H,15H2,1-2H3;3,5H,2,4H2,1H3;;;;1H2/q;;;;;;;-1;2*+1;/p-1/b;22-16-;;;;;;;;;/t13-;;;;;;3-;;;;/m1.....0..../s1.

What are the key properties of disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide?

disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide has a molecular weight of 2215.55 g/mol, XLogP of 13.77, 26 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide is sourced from PubChem (CID 162124346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).