1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone

C38H37FN6O3S — CID 90031014

About 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 90031014) has the molecular formula C38H37FN6O3S and a molecular weight of 676.82 g/mol. Its IUPAC name is 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone
• PubChem CID: 90031014
• Molecular Formula: C38H37FN6O3S
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.26
• IUPAC Name: 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(-c3cnc4c(c3)c(-c3c(C)nn(Cc5cccc(F)c5)c3C)cn4S(=O)(=O)c3ccc(C)cc3)cc2)CC1
• InChI: InChI=1S/C38H37FN6O3S/c1-25-8-14-34(15-9-25)49(47,48)45-24-36(37-26(2)41-44(27(37)3)23-29-6-5-7-32(39)20-29)35-21-31(22-40-38(35)45)30-10-12-33(13-11-30)43-18-16-42(17-19-43)28(4)46/h5-15,20-22,24H,16-19,23H2,1-4H3
• InChIKey: XNHDTIBTUXYLES-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 93.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone (CID 90031014) is 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(-c3cnc4c(c3)c(-c3c(C)nn(Cc5cccc(F)c5)c3C)cn4S(=O)(=O)c3ccc(C)cc3)cc2)CC1.

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

The InChIKey is XNHDTIBTUXYLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O3S/c1-25-8-14-34(15-9-25)49(47,48)45-24-36(37-26(2)41-44(27(37)3)23-29-6-5-7-32(39)20-29)35-21-31(22-40-38(35)45)30-10-12-33(13-11-30)43-18-16-42(17-19-43)28(4)46/h5-15,20-22,24H,16-19,23H2,1-4H3.

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

1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 676.82 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90031014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).