1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

C29H35BrN6O3S — CID 22293663

About 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (PubChem CID 22293663) has the molecular formula C29H35BrN6O3S and a molecular weight of 627.61 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
• PubChem CID: 22293663
• Molecular Formula: C29H35BrN6O3S
• Molecular Weight: 627.61 g/mol
• Exact Mass: 626.17
• IUPAC Name: 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
• SMILES: Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(Br)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2ccccc21
• InChI: InChI=1S/C29H35BrN6O3S/c1-32-26-6-3-4-7-27(26)36(29(32)37)23-12-17-33(18-13-23)15-5-16-35-25-14-19-34(40(2,38)39)20-24(25)28(31-35)21-8-10-22(30)11-9-21/h3-4,6-11,23H,5,12-20H2,1-2H3
• InChIKey: GSWZHKVFOIAGIM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 85.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?

The IUPAC name of 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (CID 22293663) is 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.

What is the SMILES notation for 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?

The canonical SMILES for 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(C2CCN(CCCn3nc(-c4ccc(Br)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c2ccccc21.

What is the InChIKey of 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?

The InChIKey is GSWZHKVFOIAGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN6O3S/c1-32-26-6-3-4-7-27(26)36(29(32)37)23-12-17-33(18-13-23)15-5-16-35-25-14-19-34(40(2,38)39)20-24(25)28(31-35)21-8-10-22(30)11-9-21/h3-4,6-11,23H,5,12-20H2,1-2H3.

What are the key properties of 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?

1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one has a molecular weight of 627.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[3-(4-bromophenyl)-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 22293663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).