[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride

C29H32ClFN4O — CID 67143084

About [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride

[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride (PubChem CID 67143084) has the molecular formula C29H32ClFN4O and a molecular weight of 507.05 g/mol. Its IUPAC name is [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride.

Molecular Properties

• Compound Name: [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
• PubChem CID: 67143084
• Molecular Formula: C29H32ClFN4O
• Molecular Weight: 507.05 g/mol
• Exact Mass: 506.22
• IUPAC Name: [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride
• SMILES: Cc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)nc(C(=O)N3CCCCC3)cc12.Cl
• InChI: InChI=1S/C29H31FN4O.ClH/c1-20-21(2)34(19-23-9-5-3-6-10-23)27-25(20)17-26(29(35)33-15-7-4-8-16-33)32-28(27)31-18-22-11-13-24(30)14-12-22;/h3,5-6,9-14,17H,4,7-8,15-16,18-19H2,1-2H3,(H,31,32);1H
• InChIKey: HBFYAFRADRQPFU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.05
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

The IUPAC name of [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride (CID 67143084) is [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride.

What is the SMILES notation for [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

The canonical SMILES for [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride is Cc1c(C)n(Cc2ccccc2)c2c(NCc3ccc(F)cc3)nc(C(=O)N3CCCCC3)cc12.Cl.

What is the InChIKey of [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

The InChIKey is HBFYAFRADRQPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O.ClH/c1-20-21(2)34(19-23-9-5-3-6-10-23)27-25(20)17-26(29(35)33-15-7-4-8-16-33)32-28(27)31-18-22-11-13-24(30)14-12-22;/h3,5-6,9-14,17H,4,7-8,15-16,18-19H2,1-2H3,(H,31,32);1H.

What are the key properties of [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride?

[1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride has a molecular weight of 507.05 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-benzyl-7-[(4-fluorophenyl)methylamino]-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-piperidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 67143084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).