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

C62H67Cl5FN11O9S — CID 167679304

IUPAC3-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
SMILESCc1cnc(Cl)c(Cl)c1.Cc1cnc(O[C@H]2CCN(c3ccccc3C(N)=O)C2)c(Cl)c1.Cl.N#Cc1ccccc1F.O=S(=O)(O)O.O[C@H]1CCNC1.[C-]#[N+]c1ccccc1N1CC[C@H](O)C1.[C-]#[N+]c1ccccc1N1CC[C@H](Oc2ncc(C)cc2Cl)C1
InChIInChI=1S/C17H18ClN3O2.C17H16ClN3O.C11H12N2O.C7H4FN.C6H5Cl2N.C4H9NO.ClH.H2O4S/c1-11-8-14(18)17(20-9-11)23-12-6-7-21(10-12)15-5-3-2-4-13(15)16(19)22;1-12-9-14(18)17(20-10-12)22-13-7-8-21(11-13)16-6-4-3-5-15(16)19-2;1-12-10-4-2-3-5-11(10)13-7-6-9(14)8-13;8-7-4-2-1-3-6(7)5-9;1-4-2-5(7)6(8)9-3-4;6-4-1-2-5-3-4;;1-5(2,3)4/h2-5,8-9,12H,6-7,10H2,1H3,(H2,19,22);3-6,9-10,13H,7-8,11H2,1H3;2-5,9,14H,6-8H2;1-4H;2-3H,1H3;4-6H,1-3H2;1H;(H2,1,2,3,4)/t12-;13-;9-;;;4-;;/m000..0../s1
InChIKeyWLLQOSWKFXBMBN-DHWYFXRXSA-N
MW1338.62 g/mol
LogP12.36
Rot. Bonds8

About 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

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 (PubChem CID 167679304) has the molecular formula C62H67Cl5FN11O9S and a molecular weight of 1338.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID167679304
Molecular FormulaC62H67Cl5FN11O9S
Molecular Weight1338.62 g/mol
Exact Mass1335.33
IUPAC Name3-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
SMILESCc1cnc(Cl)c(Cl)c1.Cc1cnc(O[C@H]2CCN(c3ccccc3C(N)=O)C2)c(Cl)c1.Cl.N#Cc1ccccc1F.O=S(=O)(O)O.O[C@H]1CCNC1.[C-]#[N+]c1ccccc1N1CC[C@H](O)C1.[C-]#[N+]c1ccccc1N1CC[C@H](Oc2ncc(C)cc2Cl)C1
InChIInChI=1S/C17H18ClN3O2.C17H16ClN3O.C11H12N2O.C7H4FN.C6H5Cl2N.C4H9NO.ClH.H2O4S/c1-11-8-14(18)17(20-9-11)23-12-6-7-21(10-12)15-5-3-2-4-13(15)16(19)22;1-12-9-14(18)17(20-10-12)22-13-7-8-21(11-13)16-6-4-3-5-15(16)19-2;1-12-10-4-2-3-5-11(10)13-7-6-9(14)8-13;8-7-4-2-1-3-6(7)5-9;1-4-2-5(7)6(8)9-3-4;6-4-1-2-5-3-4;;1-5(2,3)4/h2-5,8-9,12H,6-7,10H2,1H3,(H2,19,22);3-6,9-10,13H,7-8,11H2,1H3;2-5,9,14H,6-8H2;1-4H;2-3H,1H3;4-6H,1-3H2;1H;(H2,1,2,3,4)/t12-;13-;9-;;;4-;;/m000..0../s1
InChIKeyWLLQOSWKFXBMBN-DHWYFXRXSA-N
XLogP12.36
TPSA269.54 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001338.62
LogP ≤ 512.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(Cl)c(Cl)c1.Cc1cnc(O[C@H]2CCN(c3ccccc3C(N)=O)C2)c(Cl)c1.Cl.N#Cc1ccccc1F.O=S(=O)(O)O.O[C@H]1CCNC1.[C-]#[N+]c1ccccc1N1CC[C@H](O)C1.[C-]#[N+]c1ccccc1N1CC[C@H](Oc2ncc(C)cc2Cl)C1.
What is the InChIKey of 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?
The InChIKey is WLLQOSWKFXBMBN-DHWYFXRXSA-N. The full InChI is InChI=1S/C17H18ClN3O2.C17H16ClN3O.C11H12N2O.C7H4FN.C6H5Cl2N.C4H9NO.ClH.H2O4S/c1-11-8-14(18)17(20-9-11)23-12-6-7-21(10-12)15-5-3-2-4-13(15)16(19)22;1-12-9-14(18)17(20-10-12)22-13-7-8-21(11-13)16-6-4-3-5-15(16)19-2;1-12-10-4-2-3-5-11(10)13-7-6-9(14)8-13;8-7-4-2-1-3-6(7)5-9;1-4-2-5(7)6(8)9-3-4;6-4-1-2-5-3-4;;1-5(2,3)4/h2-5,8-9,12H,6-7,10H2,1H3,(H2,19,22);3-6,9-10,13H,7-8,11H2,1H3;2-5,9,14H,6-8H2;1-4H;2-3H,1H3;4-6H,1-3H2;1H;(H2,1,2,3,4)/t12-;13-;9-;;;4-;;/m000..0../s1.
What are the key properties of 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?
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 has a molecular weight of 1338.62 g/mol, XLogP of 12.36, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167679304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).