(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride

C25H25ClF2N4O4S2 — CID 86714748

About (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride

(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride (PubChem CID 86714748) has the molecular formula C25H25ClF2N4O4S2 and a molecular weight of 583.08 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride.

Molecular Properties

• Compound Name: (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride
• PubChem CID: 86714748
• Molecular Formula: C25H25ClF2N4O4S2
• Molecular Weight: 583.08 g/mol
• Exact Mass: 582.10
• IUPAC Name: (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cc(N[C@H](CS(=O)(=O)Cl)C(C)(C)C)c(F)cn3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C25H25ClF2N4O4S2/c1-15-5-7-17(8-6-15)38(35,36)32-13-19(18-9-16(27)11-30-24(18)32)21-10-22(20(28)12-29-21)31-23(25(2,3)4)14-37(26,33)34/h5-13,23H,14H2,1-4H3,(H,29,31)/t23-/m1/s1
• InChIKey: XOZLNDKQZQGBRC-HSZRJFAPSA-N
• XLogP: 5.32
• TPSA: 111.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.08
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride?

The IUPAC name of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride (CID 86714748) is (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride.

What is the SMILES notation for (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride?

The canonical SMILES for (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride is Cc1ccc(S(=O)(=O)n2cc(-c3cc(N[C@H](CS(=O)(=O)Cl)C(C)(C)C)c(F)cn3)c3cc(F)cnc32)cc1.

What is the InChIKey of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride?

The InChIKey is XOZLNDKQZQGBRC-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4S2/c1-15-5-7-17(8-6-15)38(35,36)32-13-19(18-9-16(27)11-30-24(18)32)21-10-22(20(28)12-29-21)31-23(25(2,3)4)14-37(26,33)34/h5-13,23H,14H2,1-4H3,(H,29,31)/t23-/m1/s1.

What are the key properties of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride?

(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride has a molecular weight of 583.08 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride is sourced from PubChem (CID 86714748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).