4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine

C65H69Cl2N11O2S — CID 144962038

IUPAC4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine
SMILESCS(=O)(=O)c1cccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2c2cccc(Cc3cn[nH]c3C3CCN(Cc4ccnc(Cl)c4)C(c4cccc(Cc5cn[nH]c5C5CCN(Cc6ccncc6Cl)CC5)c4)C3)c2)c1
InChIInChI=1S/C65H69Cl2N11O2S/c1-81(79,80)58-15-7-12-47(33-58)41-77-26-20-52(64-55(37-71-74-64)28-44-8-3-2-4-9-44)35-60(77)50-13-6-11-46(30-50)32-57-39-72-75-65(57)53-21-27-78(42-48-16-23-69-62(67)34-48)61(36-53)51-14-5-10-45(29-51)31-56-38-70-73-63(56)49-18-24-76(25-19-49)43-54-17-22-68-40-59(54)66/h2-17,22-23,29-30,33-34,37-40,49,52-53,60-61H,18-21,24-28,31-32,35-36,41-43H2,1H3,(H,70,73)(H,71,74)(H,72,75)
InChIKeyNMCGAFIIZSFSSW-UHFFFAOYSA-N
MW1139.31 g/mol
LogP12.75
Rot. Bonds18

About 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine

4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine (PubChem CID 144962038) has the molecular formula C65H69Cl2N11O2S and a molecular weight of 1139.31 g/mol. Its IUPAC name is 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine.

Molecular Properties

Compound Name4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine
PubChem CID144962038
Molecular FormulaC65H69Cl2N11O2S
Molecular Weight1139.31 g/mol
Exact Mass1137.47
IUPAC Name4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine
SMILESCS(=O)(=O)c1cccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2c2cccc(Cc3cn[nH]c3C3CCN(Cc4ccnc(Cl)c4)C(c4cccc(Cc5cn[nH]c5C5CCN(Cc6ccncc6Cl)CC5)c4)C3)c2)c1
InChIInChI=1S/C65H69Cl2N11O2S/c1-81(79,80)58-15-7-12-47(33-58)41-77-26-20-52(64-55(37-71-74-64)28-44-8-3-2-4-9-44)35-60(77)50-13-6-11-46(30-50)32-57-39-72-75-65(57)53-21-27-78(42-48-16-23-69-62(67)34-48)61(36-53)51-14-5-10-45(29-51)31-56-38-70-73-63(56)49-18-24-76(25-19-49)43-54-17-22-68-40-59(54)66/h2-17,22-23,29-30,33-34,37-40,49,52-53,60-61H,18-21,24-28,31-32,35-36,41-43H2,1H3,(H,70,73)(H,71,74)(H,72,75)
InChIKeyNMCGAFIIZSFSSW-UHFFFAOYSA-N
XLogP12.75
TPSA155.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.31
LogP ≤ 512.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine with MolForge

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Related Compounds

4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide
CID 157441167
4-[[3-(4-benzyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]-3-chloropyridine;4-[[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-chloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methylpyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine;4-[[3-(4-benzyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-3-chloropyridine;sulfur dioxide
CID 158198400
Bis(5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine);4-[3-methyl-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide;4-(3-methyl-5-phenylpyrazol-1-yl)benzenesulfonamide;4-[5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 160272300
2-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyridine;3-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyridine;2-[(4-chlorophenyl)methyl]-4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 161036668
2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride
CID 161441672

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine?
The IUPAC name of 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine (CID 144962038) is 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine.
What is the SMILES notation for 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine?
The canonical SMILES for 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine is CS(=O)(=O)c1cccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2c2cccc(Cc3cn[nH]c3C3CCN(Cc4ccnc(Cl)c4)C(c4cccc(Cc5cn[nH]c5C5CCN(Cc6ccncc6Cl)CC5)c4)C3)c2)c1.
What is the InChIKey of 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine?
The InChIKey is NMCGAFIIZSFSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H69Cl2N11O2S/c1-81(79,80)58-15-7-12-47(33-58)41-77-26-20-52(64-55(37-71-74-64)28-44-8-3-2-4-9-44)35-60(77)50-13-6-11-46(30-50)32-57-39-72-75-65(57)53-21-27-78(42-48-16-23-69-62(67)34-48)61(36-53)51-14-5-10-45(29-51)31-56-38-70-73-63(56)49-18-24-76(25-19-49)43-54-17-22-68-40-59(54)66/h2-17,22-23,29-30,33-34,37-40,49,52-53,60-61H,18-21,24-28,31-32,35-36,41-43H2,1H3,(H,70,73)(H,71,74)(H,72,75).
What are the key properties of 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine?
4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine has a molecular weight of 1139.31 g/mol, XLogP of 12.75, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine is sourced from PubChem (CID 144962038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).