2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride

C51H54ClF4N9O8S — CID 167539170

About 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride

2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride (PubChem CID 167539170) has the molecular formula C51H54ClF4N9O8S and a molecular weight of 1064.56 g/mol. Its IUPAC name is 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride.

Molecular Properties

• Compound Name: 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
• PubChem CID: 167539170
• Molecular Formula: C51H54ClF4N9O8S
• Molecular Weight: 1064.56 g/mol
• Exact Mass: 1063.34
• IUPAC Name: 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
• SMILES: Cc1ccc(O[C@H]2CCN(c3c(F)cccc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.N#Cc1cccc(F)c1F.O=S(=O)(O)O.[C-]#[N+]c1cccc(F)c1N1CC[C@H](Oc2ccc(C)cn2)C1
• InChI: InChI=1S/C17H18FN3O2.C17H16FN3O.C10H14N2O.C7H3F2N.ClH.H2O4S/c1-11-5-6-15(20-9-11)23-12-7-8-21(10-12)16-13(17(19)22)3-2-4-14(16)18;1-12-6-7-16(20-10-12)22-13-8-9-21(11-13)17-14(18)4-3-5-15(17)19-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;8-6-3-1-2-5(4-10)7(6)9;;1-5(2,3)4/h2-6,9,12H,7-8,10H2,1H3,(H2,19,22);3-7,10,13H,8-9,11H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;1-3H;1H;(H2,1,2,3,4)/t12-;13-;9-;;;/m000.../s1
• InChIKey: RQJGGJQNBWKHDF-ZWSHUVBBSA-N
• XLogP: 8.76
• TPSA: 230.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.56
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride?

The IUPAC name of 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride (CID 167539170) is 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride.

What is the SMILES notation for 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride?

The canonical SMILES for 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride is Cc1ccc(O[C@H]2CCN(c3c(F)cccc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.N#Cc1cccc(F)c1F.O=S(=O)(O)O.[C-]#[N+]c1cccc(F)c1N1CC[C@H](Oc2ccc(C)cn2)C1.

What is the InChIKey of 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride?

The InChIKey is RQJGGJQNBWKHDF-ZWSHUVBBSA-N. The full InChI is InChI=1S/C17H18FN3O2.C17H16FN3O.C10H14N2O.C7H3F2N.ClH.H2O4S/c1-11-5-6-15(20-9-11)23-12-7-8-21(10-12)16-13(17(19)22)3-2-4-14(16)18;1-12-6-7-16(20-10-12)22-13-8-9-21(11-13)17-14(18)4-3-5-15(17)19-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;8-6-3-1-2-5(4-10)7(6)9;;1-5(2,3)4/h2-6,9,12H,7-8,10H2,1H3,(H2,19,22);3-7,10,13H,8-9,11H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;1-3H;1H;(H2,1,2,3,4)/t12-;13-;9-;;;/m000.../s1.

What are the key properties of 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride?

2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride has a molecular weight of 1064.56 g/mol, XLogP of 8.76, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride is sourced from PubChem (CID 167539170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).