3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride

C51H45Cl4F10N9O8S — CID 167665534

IUPAC3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride
SMILESCl.FC(F)(F)c1ccc(O[C@@H]2CCNC2)nc1.N#Cc1cccc(Cl)c1F.NC(=O)c1cccc(Cl)c1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.O=S(=O)(O)O.[C-]#[N+]c1cccc(Cl)c1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H15ClF3N3O2.C17H13ClF3N3O.C10H11F3N2O.C7H3ClFN.ClH.H2O4S/c18-13-3-1-2-12(16(22)25)15(13)24-7-6-11(9-24)26-14-5-4-10(8-23-14)17(19,20)21;1-22-14-4-2-3-13(18)16(14)24-8-7-12(10-24)25-15-6-5-11(9-23-15)17(19,20)21;11-10(12,13)7-1-2-9(15-5-7)16-8-3-4-14-6-8;8-6-3-1-2-5(4-10)7(6)9;;1-5(2,3)4/h1-5,8,11H,6-7,9H2,(H2,22,25);2-6,9,12H,7-8,10H2;1-2,5,8,14H,3-4,6H2;1-3H;1H;(H2,1,2,3,4)/t11-;12-;8-;;;/m111.../s1
InChIKeyNIWMHJKZQJPSIS-OLRBICRVSA-N
MW1275.83 g/mol
LogP12.43
Rot. Bonds9

About 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride

3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride (PubChem CID 167665534) has the molecular formula C51H45Cl4F10N9O8S and a molecular weight of 1275.83 g/mol. Its IUPAC name is 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride.

Molecular Properties

Compound Name3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride
PubChem CID167665534
Molecular FormulaC51H45Cl4F10N9O8S
Molecular Weight1275.83 g/mol
Exact Mass1273.17
IUPAC Name3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride
SMILESCl.FC(F)(F)c1ccc(O[C@@H]2CCNC2)nc1.N#Cc1cccc(Cl)c1F.NC(=O)c1cccc(Cl)c1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.O=S(=O)(O)O.[C-]#[N+]c1cccc(Cl)c1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H15ClF3N3O2.C17H13ClF3N3O.C10H11F3N2O.C7H3ClFN.ClH.H2O4S/c18-13-3-1-2-12(16(22)25)15(13)24-7-6-11(9-24)26-14-5-4-10(8-23-14)17(19,20)21;1-22-14-4-2-3-13(18)16(14)24-8-7-12(10-24)25-15-6-5-11(9-23-15)17(19,20)21;11-10(12,13)7-1-2-9(15-5-7)16-8-3-4-14-6-8;8-6-3-1-2-5(4-10)7(6)9;;1-5(2,3)4/h1-5,8,11H,6-7,9H2,(H2,22,25);2-6,9,12H,7-8,10H2;1-2,5,8,14H,3-4,6H2;1-3H;1H;(H2,1,2,3,4)/t11-;12-;8-;;;/m111.../s1
InChIKeyNIWMHJKZQJPSIS-OLRBICRVSA-N
XLogP12.43
TPSA230.71 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.83
LogP ≤ 512.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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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Related Compounds

1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride
CID 167638349
3-chloro-2-fluorobenzonitrile;2-[(3S)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride
CID 167665535
2,3-difluorobenzonitrile;2-[(3R)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
CID 167539167
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
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
5-benzoyl-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-isocyanophenyl]-phenylmethanone;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;(4-fluoro-3-isocyanophenyl)-phenylmethanone;hydrochloride
CID 167634953
3-chloro-2-[(3S)-1-(2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-[(3S)-3-[(3-chloro-5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2,3-dichloro-5-methylpyridine;2-fluorobenzonitrile;(3S)-1-(2-isocyanophenyl)pyrrolidin-3-ol;(3S)-pyrrolidin-3-ol;sulfuric acid;hydrochloride
CID 167679304
1,4-difluoro-2-isocyanobenzene;2-[(3R)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
CID 167696331
4-chloro-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-chloro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-chloro-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
CID 167704447
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride?
The IUPAC name of 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride (CID 167665534) is 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride.
What is the SMILES notation for 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride?
The canonical SMILES for 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride is Cl.FC(F)(F)c1ccc(O[C@@H]2CCNC2)nc1.N#Cc1cccc(Cl)c1F.NC(=O)c1cccc(Cl)c1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.O=S(=O)(O)O.[C-]#[N+]c1cccc(Cl)c1N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride?
The InChIKey is NIWMHJKZQJPSIS-OLRBICRVSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2.C17H13ClF3N3O.C10H11F3N2O.C7H3ClFN.ClH.H2O4S/c18-13-3-1-2-12(16(22)25)15(13)24-7-6-11(9-24)26-14-5-4-10(8-23-14)17(19,20)21;1-22-14-4-2-3-13(18)16(14)24-8-7-12(10-24)25-15-6-5-11(9-23-15)17(19,20)21;11-10(12,13)7-1-2-9(15-5-7)16-8-3-4-14-6-8;8-6-3-1-2-5(4-10)7(6)9;;1-5(2,3)4/h1-5,8,11H,6-7,9H2,(H2,22,25);2-6,9,12H,7-8,10H2;1-2,5,8,14H,3-4,6H2;1-3H;1H;(H2,1,2,3,4)/t11-;12-;8-;;;/m111.../s1.
What are the key properties of 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride?
3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride has a molecular weight of 1275.83 g/mol, XLogP of 12.43, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride is sourced from PubChem (CID 167665534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).