1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol

C37H36F2N6O3S — CID 90033582

About 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol

1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 90033582) has the molecular formula C37H36F2N6O3S and a molecular weight of 682.80 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 90033582
• Molecular Formula: C37H36F2N6O3S
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.25
• IUPAC Name: 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC(C)O)CC5)c(F)c4)cnc32)cc1
• InChI: InChI=1S/C37H36F2N6O3S/c1-25-6-9-32(10-7-25)49(47,48)45-24-34(30-20-41-44(23-30)22-27-4-3-5-31(38)16-27)33-17-29(19-40-37(33)45)28-8-11-36(35(39)18-28)43-14-12-42(13-15-43)21-26(2)46/h3-11,16-20,23-24,26,46H,12-15,21-22H2,1-2H3
• InChIKey: XLSGEKULRYYBLK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol (CID 90033582) is 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol is Cc1ccc(S(=O)(=O)n2cc(-c3cnn(Cc4cccc(F)c4)c3)c3cc(-c4ccc(N5CCN(CC(C)O)CC5)c(F)c4)cnc32)cc1.

What is the InChIKey of 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol?

The InChIKey is XLSGEKULRYYBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6O3S/c1-25-6-9-32(10-7-25)49(47,48)45-24-34(30-20-41-44(23-30)22-27-4-3-5-31(38)16-27)33-17-29(19-40-37(33)45)28-8-11-36(35(39)18-28)43-14-12-42(13-15-43)21-26(2)46/h3-11,16-20,23-24,26,46H,12-15,21-22H2,1-2H3.

What are the key properties of 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol?

1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 682.80 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-fluoro-4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 90033582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).