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

C30H31FN6O — CID 90030529

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

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90030529) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 90030529
• Molecular Formula: C30H31FN6O
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.25
• IUPAC Name: 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1cc(-c2cnc3[nH]cc(-c4c(C)nn(Cc5cccc(F)c5)c4C)c3c2)ccc1N1CCNCC1
• InChI: InChI=1S/C30H31FN6O/c1-19-29(20(2)37(35-19)18-21-5-4-6-24(31)13-21)26-17-34-30-25(26)14-23(16-33-30)22-7-8-27(28(15-22)38-3)36-11-9-32-10-12-36/h4-8,13-17,32H,9-12,18H2,1-3H3,(H,33,34)
• InChIKey: NPZYACFJSWLTPP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 71.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine (CID 90030529) is 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine is COc1cc(-c2cnc3[nH]cc(-c4c(C)nn(Cc5cccc(F)c5)c4C)c3c2)ccc1N1CCNCC1.

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

The InChIKey is NPZYACFJSWLTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-19-29(20(2)37(35-19)18-21-5-4-6-24(31)13-21)26-17-34-30-25(26)14-23(16-33-30)22-7-8-27(28(15-22)38-3)36-11-9-32-10-12-36/h4-8,13-17,32H,9-12,18H2,1-3H3,(H,33,34).

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

3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 510.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3-methoxy-4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90030529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).