1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride

C51H56ClF4N9O8S2 — CID 167624315

About 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride

1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride (PubChem CID 167624315) has the molecular formula C51H56ClF4N9O8S2 and a molecular weight of 1098.64 g/mol. Its IUPAC name is 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride.

Molecular Properties

• Compound Name: 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride
• PubChem CID: 167624315
• Molecular Formula: C51H56ClF4N9O8S2
• Molecular Weight: 1098.64 g/mol
• Exact Mass: 1097.33
• IUPAC Name: 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride
• SMILES: Cc1ccc(O[C@H]2CCN(c3ccc(F)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.O=S(=O)(O)O.S.[C-]#[N+]c1cc(F)ccc1F.[C-]#[N+]c1cc(F)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1
• InChI: InChI=1S/C17H18FN3O2.C17H16FN3O.C10H14N2O.C7H3F2N.ClH.H2O4S.H2S/c1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;1-12-3-6-17(20-10-12)22-14-7-8-21(11-14)16-5-4-13(18)9-15(16)19-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-10-7-4-5(8)2-3-6(7)9;;1-5(2,3)4;/h2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);3-6,9-10,14H,7-8,11H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;2-4H;1H;(H2,1,2,3,4);1H2/t13-;14-;9-;;;;/m000..../s1
• InChIKey: FLRQYFQBFABCTL-PMOCBSCWSA-N
• XLogP: 9.55
• TPSA: 211.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.64
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride?

The IUPAC name of 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride (CID 167624315) is 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride.

What is the SMILES notation for 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride?

The canonical SMILES for 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride is Cc1ccc(O[C@H]2CCN(c3ccc(F)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.O=S(=O)(O)O.S.[C-]#[N+]c1cc(F)ccc1F.[C-]#[N+]c1cc(F)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.

What is the InChIKey of 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride?

The InChIKey is FLRQYFQBFABCTL-PMOCBSCWSA-N. The full InChI is InChI=1S/C17H18FN3O2.C17H16FN3O.C10H14N2O.C7H3F2N.ClH.H2O4S.H2S/c1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;1-12-3-6-17(20-10-12)22-14-7-8-21(11-14)16-5-4-13(18)9-15(16)19-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-10-7-4-5(8)2-3-6(7)9;;1-5(2,3)4;/h2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);3-6,9-10,14H,7-8,11H2,1H3;2-3,6,9,11H,4-5,7H2,1H3;2-4H;1H;(H2,1,2,3,4);1H2/t13-;14-;9-;;;;/m000..../s1.

What are the key properties of 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride?

1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride has a molecular weight of 1098.64 g/mol, XLogP of 9.55, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride is sourced from PubChem (CID 167624315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).