2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C26H26ClFN6O3S — CID 86706437

About 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 86706437) has the molecular formula C26H26ClFN6O3S and a molecular weight of 557.05 g/mol. Its IUPAC name is 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 86706437
• Molecular Formula: C26H26ClFN6O3S
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(F)cc(Cl)c5)C4)ncnc32)cc1
• InChI: InChI=1S/C26H26ClFN6O3S/c1-17-4-6-22(7-5-17)38(36,37)34-10-8-23-25(30-16-31-26(23)34)32-20-3-2-9-33(15-20)24(35)14-29-21-12-18(27)11-19(28)13-21/h4-8,10-13,16,20,29H,2-3,9,14-15H2,1H3,(H,30,31,32)/t20-/m0/s1
• InChIKey: HCAJLGUJTWDSLT-FQEVSTJZSA-N
• XLogP: 4.28
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 86706437) is 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@H]4CCCN(C(=O)CNc5cc(F)cc(Cl)c5)C4)ncnc32)cc1.

What is the InChIKey of 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is HCAJLGUJTWDSLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClFN6O3S/c1-17-4-6-22(7-5-17)38(36,37)34-10-8-23-25(30-16-31-26(23)34)32-20-3-2-9-33(15-20)24(35)14-29-21-12-18(27)11-19(28)13-21/h4-8,10-13,16,20,29H,2-3,9,14-15H2,1H3,(H,30,31,32)/t20-/m0/s1.

What are the key properties of 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 557.05 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-5-fluoroanilino)-1-[(3S)-3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 86706437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).