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

C51H54Cl4FN9O8S — CID 167704449

IUPAC4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
SMILESCc1ccc(O[C@H]2CCN(c3ccc(Cl)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.O=S(=O)(O)O.[C-]#[N+]c1cc(Cl)ccc1F.[C-]#[N+]c1cc(Cl)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1
InChIInChI=1S/C17H18ClN3O2.C17H16ClN3O.C10H14N2O.C7H3ClFN.ClH.H2O4S/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)/t13-;14-;9-;;;/m000.../s1
InChIKeyXDECVWJGXDHEKW-HFKUFTNGSA-N
MW1113.92 g/mol
LogP10.98
Rot. Bonds9

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

4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-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 167704449) has the molecular formula C51H54Cl4FN9O8S and a molecular weight of 1113.92 g/mol. Its IUPAC name is 4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-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 Name4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
PubChem CID167704449
Molecular FormulaC51H54Cl4FN9O8S
Molecular Weight1113.92 g/mol
Exact Mass1111.26
IUPAC Name4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
SMILESCc1ccc(O[C@H]2CCN(c3ccc(Cl)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.O=S(=O)(O)O.[C-]#[N+]c1cc(Cl)ccc1F.[C-]#[N+]c1cc(Cl)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1
InChIInChI=1S/C17H18ClN3O2.C17H16ClN3O.C10H14N2O.C7H3ClFN.ClH.H2O4S/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)/t13-;14-;9-;;;/m000.../s1
InChIKeyXDECVWJGXDHEKW-HFKUFTNGSA-N
XLogP10.98
TPSA211.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.92
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-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 4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride (CID 167704449) is 4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-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 4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-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 4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-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(c3ccc(Cl)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.O=S(=O)(O)O.[C-]#[N+]c1cc(Cl)ccc1F.[C-]#[N+]c1cc(Cl)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.
What is the InChIKey of 4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-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 XDECVWJGXDHEKW-HFKUFTNGSA-N. The full InChI is InChI=1S/C17H18ClN3O2.C17H16ClN3O.C10H14N2O.C7H3ClFN.ClH.H2O4S/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)/t13-;14-;9-;;;/m000.../s1.
What are the key properties of 4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride?
4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-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 1113.92 g/mol, XLogP of 10.98, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-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 167704449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).