2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde

C94H93Br2Cl4N11O9 — CID 167590646

IUPAC2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde
SMILESCCCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.CCCc1cc(C(O)c2cccc(C#N)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.N#Cc1cccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CCO)c2)c1.OCCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[C-]#[N+]c1cccc(C=O)c1
InChIInChI=1S/C26H26ClN3O2.C25H24ClN3O3.C18H20BrClN2O.C17H18BrClN2O2.C8H5NO/c1-2-5-19-15-21(25(31)20-7-3-6-18(14-20)16-28)9-10-24(19)30-13-11-22(17-30)32-26-23(27)8-4-12-29-26;26-22-5-2-10-28-25(22)32-21-8-11-29(16-21)23-7-6-20(14-18(23)9-12-30)24(31)19-4-1-3-17(13-19)15-27;1-2-4-13-11-14(19)6-7-17(13)22-10-8-15(12-22)23-18-16(20)5-3-9-21-18;18-13-3-4-16(12(10-13)6-9-22)21-8-5-14(11-21)23-17-15(19)2-1-7-20-17;1-9-8-4-2-3-7(5-8)6-10/h3-4,6-10,12,14-15,22,25,31H,2,5,11,13,17H2,1H3;1-7,10,13-14,21,24,30-31H,8-9,11-12,16H2;3,5-7,9,11,15H,2,4,8,10,12H2,1H3;1-4,7,10,14,22H,5-6,8-9,11H2;2-6H/t22-,25?;21-,24?;15-;14-;/m0000./s1
InChIKeyIJSNAPFORQQXLT-SJRUBHJQSA-N
MW1822.47 g/mol
LogP20.03
Rot. Bonds25

About 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde

2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde (PubChem CID 167590646) has the molecular formula C94H93Br2Cl4N11O9 and a molecular weight of 1822.47 g/mol. Its IUPAC name is 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde.

Molecular Properties

Compound Name2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde
PubChem CID167590646
Molecular FormulaC94H93Br2Cl4N11O9
Molecular Weight1822.47 g/mol
Exact Mass1817.43
IUPAC Name2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde
SMILESCCCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.CCCc1cc(C(O)c2cccc(C#N)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.N#Cc1cccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CCO)c2)c1.OCCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[C-]#[N+]c1cccc(C=O)c1
InChIInChI=1S/C26H26ClN3O2.C25H24ClN3O3.C18H20BrClN2O.C17H18BrClN2O2.C8H5NO/c1-2-5-19-15-21(25(31)20-7-3-6-18(14-20)16-28)9-10-24(19)30-13-11-22(17-30)32-26-23(27)8-4-12-29-26;26-22-5-2-10-28-25(22)32-21-8-11-29(16-21)23-7-6-20(14-18(23)9-12-30)24(31)19-4-1-3-17(13-19)15-27;1-2-4-13-11-14(19)6-7-17(13)22-10-8-15(12-22)23-18-16(20)5-3-9-21-18;18-13-3-4-16(12(10-13)6-9-22)21-8-5-14(11-21)23-17-15(19)2-1-7-20-17;1-9-8-4-2-3-7(5-8)6-10/h3-4,6-10,12,14-15,22,25,31H,2,5,11,13,17H2,1H3;1-7,10,13-14,21,24,30-31H,8-9,11-12,16H2;3,5-7,9,11,15H,2,4,8,10,12H2,1H3;1-4,7,10,14,22H,5-6,8-9,11H2;2-6H/t22-,25?;21-,24?;15-;14-;/m0000./s1
InChIKeyIJSNAPFORQQXLT-SJRUBHJQSA-N
XLogP20.03
TPSA251.37 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.47
LogP ≤ 520.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde?
The IUPAC name of 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde (CID 167590646) is 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde.
What is the SMILES notation for 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde?
The canonical SMILES for 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde is CCCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.CCCc1cc(C(O)c2cccc(C#N)c2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.N#Cc1cccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CCO)c2)c1.OCCc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[C-]#[N+]c1cccc(C=O)c1.
What is the InChIKey of 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde?
The InChIKey is IJSNAPFORQQXLT-SJRUBHJQSA-N. The full InChI is InChI=1S/C26H26ClN3O2.C25H24ClN3O3.C18H20BrClN2O.C17H18BrClN2O2.C8H5NO/c1-2-5-19-15-21(25(31)20-7-3-6-18(14-20)16-28)9-10-24(19)30-13-11-22(17-30)32-26-23(27)8-4-12-29-26;26-22-5-2-10-28-25(22)32-21-8-11-29(16-21)23-7-6-20(14-18(23)9-12-30)24(31)19-4-1-3-17(13-19)15-27;1-2-4-13-11-14(19)6-7-17(13)22-10-8-15(12-22)23-18-16(20)5-3-9-21-18;18-13-3-4-16(12(10-13)6-9-22)21-8-5-14(11-21)23-17-15(19)2-1-7-20-17;1-9-8-4-2-3-7(5-8)6-10/h3-4,6-10,12,14-15,22,25,31H,2,5,11,13,17H2,1H3;1-7,10,13-14,21,24,30-31H,8-9,11-12,16H2;3,5-7,9,11,15H,2,4,8,10,12H2,1H3;1-4,7,10,14,22H,5-6,8-9,11H2;2-6H/t22-,25?;21-,24?;15-;14-;/m0000./s1.
What are the key properties of 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde?
2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde has a molecular weight of 1822.47 g/mol, XLogP of 20.03, 25 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde is sourced from PubChem (CID 167590646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).