3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C36H32FN5O2S — CID 118523987

About 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 118523987) has the molecular formula C36H32FN5O2S and a molecular weight of 617.75 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• PubChem CID: 118523987
• Molecular Formula: C36H32FN5O2S
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.23
• IUPAC Name: 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5=CCN(C)CC5)cc4)cnc32)cc1
• InChI: InChI=1S/C36H32FN5O2S/c1-25-6-12-33(13-7-25)45(43,44)42-24-35(31-21-39-41(23-31)22-26-4-3-5-32(37)18-26)34-19-30(20-38-36(34)42)28-10-8-27(9-11-28)29-14-16-40(2)17-15-29/h3-14,18-21,23-24H,15-17,22H2,1-2H3
• InChIKey: QAERVJDGUDIIBR-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 73.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 118523987) is 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(C5=CCN(C)CC5)cc4)cnc32)cc1.

What is the InChIKey of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

The InChIKey is QAERVJDGUDIIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O2S/c1-25-6-12-33(13-7-25)45(43,44)42-24-35(31-21-39-41(23-31)22-26-4-3-5-32(37)18-26)34-19-30(20-38-36(34)42)28-10-8-27(9-11-28)29-14-16-40(2)17-15-29/h3-14,18-21,23-24H,15-17,22H2,1-2H3.

What are the key properties of 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?

3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 617.75 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 118523987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).