1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C25H24FN5O3S2 — CID 141316791

About 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 141316791) has the molecular formula C25H24FN5O3S2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 141316791
• Molecular Formula: C25H24FN5O3S2
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.13
• IUPAC Name: 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: Cn1cc(C2C=CC(F)=CC2(C)S(=O)(=O)n2ccc3c(-c4cnc(C5(O)CCC5)s4)ccnc32)cn1
• InChI: InChI=1S/C25H24FN5O3S2/c1-24(12-17(26)4-5-20(24)16-13-29-30(2)15-16)36(33,34)31-11-7-19-18(6-10-27-22(19)31)21-14-28-23(35-21)25(32)8-3-9-25/h4-7,10-15,20,32H,3,8-9H2,1-2H3
• InChIKey: HVDXUYIQKLMENL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 102.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 141316791) is 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

What is the SMILES notation for 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cn1cc(C2C=CC(F)=CC2(C)S(=O)(=O)n2ccc3c(-c4cnc(C5(O)CCC5)s4)ccnc32)cn1.

What is the InChIKey of 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is HVDXUYIQKLMENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3S2/c1-24(12-17(26)4-5-20(24)16-13-29-30(2)15-16)36(33,34)31-11-7-19-18(6-10-27-22(19)31)21-14-28-23(35-21)25(32)8-3-9-25/h4-7,10-15,20,32H,3,8-9H2,1-2H3.

What are the key properties of 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 525.63 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[3-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)cyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 141316791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).