3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine

C31H34FN5O — CID 118531946

About 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine

3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 118531946) has the molecular formula C31H34FN5O and a molecular weight of 511.65 g/mol. Its IUPAC name is 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 118531946
• Molecular Formula: C31H34FN5O
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.27
• IUPAC Name: 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4c(C)nn(Cc5cccc(F)c5)c4C)c3c2)ccc1OCCCN(C)C
• InChI: InChI=1S/C31H34FN5O/c1-20-14-24(10-11-29(20)38-13-7-12-36(4)5)25-16-27-28(18-34-31(27)33-17-25)30-21(2)35-37(22(30)3)19-23-8-6-9-26(32)15-23/h6,8-11,14-18H,7,12-13,19H2,1-5H3,(H,33,34)
• InChIKey: YINYEJVIHJWICM-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine (CID 118531946) is 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine is Cc1cc(-c2cnc3[nH]cc(-c4c(C)nn(Cc5cccc(F)c5)c4C)c3c2)ccc1OCCCN(C)C.

What is the InChIKey of 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine?

The InChIKey is YINYEJVIHJWICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O/c1-20-14-24(10-11-29(20)38-13-7-12-36(4)5)25-16-27-28(18-34-31(27)33-17-25)30-21(2)35-37(22(30)3)19-23-8-6-9-26(32)15-23/h6,8-11,14-18H,7,12-13,19H2,1-5H3,(H,33,34).

What are the key properties of 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine?

3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 511.65 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylphenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 118531946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).