1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone

C36H43Cl2N5O4S — CID 45482864

About 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone

1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 45482864) has the molecular formula C36H43Cl2N5O4S and a molecular weight of 712.74 g/mol. Its IUPAC name is 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 45482864
• Molecular Formula: C36H43Cl2N5O4S
• Molecular Weight: 712.74 g/mol
• Exact Mass: 711.24
• IUPAC Name: 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1
• InChI: InChI=1S/C36H43Cl2N5O4S/c1-25(44)41-18-13-28(14-19-41)27-11-16-40(17-12-27)22-32(45)23-43-35-15-20-42(48(2,46)47)24-33(35)36(39-43)30-7-10-34(38)29(21-30)6-3-26-4-8-31(37)9-5-26/h4-5,7-10,21,27-28,32,45H,11-20,22-24H2,1-2H3/t32-/m0/s1
• InChIKey: YWTPUEVGTJTTOF-YTTGMZPUSA-N
• XLogP: 4.91
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.74
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone (CID 45482864) is 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C2CCN(C[C@H](O)Cn3nc(-c4ccc(Cl)c(C#Cc5ccc(Cl)cc5)c4)c4c3CCN(S(C)(=O)=O)C4)CC2)CC1.

What is the InChIKey of 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone?

The InChIKey is YWTPUEVGTJTTOF-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H43Cl2N5O4S/c1-25(44)41-18-13-28(14-19-41)27-11-16-40(17-12-27)22-32(45)23-43-35-15-20-42(48(2,46)47)24-33(35)36(39-43)30-7-10-34(38)29(21-30)6-3-26-4-8-31(37)9-5-26/h4-5,7-10,21,27-28,32,45H,11-20,22-24H2,1-2H3/t32-/m0/s1.

What are the key properties of 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone?

1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 712.74 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2S)-3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 45482864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).