6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride

C32H34ClFN6 — CID 90030853

About 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride

6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride (PubChem CID 90030853) has the molecular formula C32H34ClFN6 and a molecular weight of 557.12 g/mol. Its IUPAC name is 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride.

Molecular Properties

• Compound Name: 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride
• PubChem CID: 90030853
• Molecular Formula: C32H34ClFN6
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.25
• IUPAC Name: 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride
• SMILES: Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2nc(C3CC3)c(-c3ccc(N4CCNCC4)cc3)cc12.Cl
• InChI: InChI=1S/C32H33FN6.ClH/c1-20-30(21(2)39(37-20)19-22-4-3-5-25(33)16-22)29-18-35-32-28(29)17-27(31(36-32)24-6-7-24)23-8-10-26(11-9-23)38-14-12-34-13-15-38;/h3-5,8-11,16-18,24,34H,6-7,12-15,19H2,1-2H3,(H,35,36);1H
• InChIKey: KBAAYESQEWPSEN-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 61.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.12
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

The IUPAC name of 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride (CID 90030853) is 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride.

What is the SMILES notation for 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

The canonical SMILES for 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride is Cc1nn(Cc2cccc(F)c2)c(C)c1-c1c[nH]c2nc(C3CC3)c(-c3ccc(N4CCNCC4)cc3)cc12.Cl.

What is the InChIKey of 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

The InChIKey is KBAAYESQEWPSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6.ClH/c1-20-30(21(2)39(37-20)19-22-4-3-5-25(33)16-22)29-18-35-32-28(29)17-27(31(36-32)24-6-7-24)23-8-10-26(11-9-23)38-14-12-34-13-15-38;/h3-5,8-11,16-18,24,34H,6-7,12-15,19H2,1-2H3,(H,35,36);1H.

What are the key properties of 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride?

6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride has a molecular weight of 557.12 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine;hydrochloride is sourced from PubChem (CID 90030853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).