4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

C37H40FN5O5S — CID 171083259

About 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one

4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (PubChem CID 171083259) has the molecular formula C37H40FN5O5S and a molecular weight of 685.82 g/mol. Its IUPAC name is 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 171083259
• Molecular Formula: C37H40FN5O5S
• Molecular Weight: 685.82 g/mol
• Exact Mass: 685.27
• IUPAC Name: 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(C(C)(C)O)ccc4Oc4cccc(N5CC(N6CCNCC6)C5)c4F)cn(C)c(=O)c32)cc1
• InChI: InChI=1S/C37H40FN5O5S/c1-24-8-11-27(12-9-24)49(46,47)43-17-14-28-30(23-40(4)36(44)35(28)43)29-20-25(37(2,3)45)10-13-32(29)48-33-7-5-6-31(34(33)38)42-21-26(22-42)41-18-15-39-16-19-41/h5-14,17,20,23,26,39,45H,15-16,18-19,21-22H2,1-4H3
• InChIKey: GHOUCCQAZNBCJS-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 109.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.82
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one (CID 171083259) is 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(C(C)(C)O)ccc4Oc4cccc(N5CC(N6CCNCC6)C5)c4F)cn(C)c(=O)c32)cc1.

What is the InChIKey of 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

The InChIKey is GHOUCCQAZNBCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O5S/c1-24-8-11-27(12-9-24)49(46,47)43-17-14-28-30(23-40(4)36(44)35(28)43)29-20-25(37(2,3)45)10-13-32(29)48-33-7-5-6-31(34(33)38)42-21-26(22-42)41-18-15-39-16-19-41/h5-14,17,20,23,26,39,45H,15-16,18-19,21-22H2,1-4H3.

What are the key properties of 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one?

4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one has a molecular weight of 685.82 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-fluoro-3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171083259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).