(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide

C₇₉H₇₇ClF₆N₁₆O₁₃S₆ — CID 158576968

About (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide

(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide (PubChem CID 158576968) has the molecular formula C₇₉H₇₇ClF₆N₁₆O₁₃S₆ and a molecular weight of 1800.43 g/mol. Its IUPAC name is (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide.

Molecular Properties

• Compound Name: (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide
• PubChem CID: 158576968
• Molecular Formula: C₇₉H₇₇ClF₆N₁₆O₁₃S₆
• Molecular Weight: 1800.43 g/mol
• Exact Mass: 1798.38
• IUPAC Name: (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide
• SMILES: [C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)Cl)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)NC)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)O)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12
• InChI: InChI=1S/C27H28F2N6O4S2.C26H24ClF2N5O4S2.C26H25F2N5O5S2/c1-16-7-9-18(10-8-16)41(38,39)35-14-20(19-11-17(28)13-32-26(19)35)24-22(30-5)12-21(29)25(34-24)33-23(27(2,3)4)15-40(36,37)31-6;1-15-6-8-17(9-7-15)40(37,38)34-13-19(18-10-16(28)12-31-25(18)34)23-21(30-5)11-20(29)24(33-23)32-22(26(2,3)4)14-39(27,35)36;1-15-6-8-17(9-7-15)40(37,38)33-13-19(18-10-16(27)12-30-25(18)33)23-21(29-5)11-20(28)24(32-23)31-22(26(2,3)4)14-39(34,35)36/h7-14,23,31H,15H2,1-4,6H3,(H,33,34);6-13,22H,14H2,1-4H3,(H,32,33);6-13,22H,14H2,1-4H3,(H,31,32)(H,34,35,36)/t23-;2*22-/m111/s1
• InChIKey: HSTYEWUABIGYIW-KFGKDSICSA-N
• XLogP: 15.90
• TPSA: 378.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.43
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide?

The IUPAC name of (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide (CID 158576968) is (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide.

What is the SMILES notation for (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide?

The canonical SMILES for (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide is [C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)Cl)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)NC)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.[C-]#[N+]c1cc(F)c(N[C@H](CS(=O)(=O)O)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12.

What is the InChIKey of (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide?

The InChIKey is HSTYEWUABIGYIW-KFGKDSICSA-N. The full InChI is InChI=1S/C27H28F2N6O4S2.C26H24ClF2N5O4S2.C26H25F2N5O5S2/c1-16-7-9-18(10-8-16)41(38,39)35-14-20(19-11-17(28)13-32-26(19)35)24-22(30-5)12-21(29)25(34-24)33-23(27(2,3)4)15-40(36,37)31-6;1-15-6-8-17(9-7-15)40(37,38)34-13-19(18-10-16(28)12-31-25(18)34)23-21(30-5)11-20(29)24(33-23)32-22(26(2,3)4)14-39(27,35)36;1-15-6-8-17(9-7-15)40(37,38)33-13-19(18-10-16(27)12-30-25(18)33)23-21(29-5)11-20(28)24(32-23)31-22(26(2,3)4)14-39(34,35)36/h7-14,23,31H,15H2,1-4,6H3,(H,33,34);6-13,22H,14H2,1-4H3,(H,32,33);6-13,22H,14H2,1-4H3,(H,31,32)(H,34,35,36)/t23-;2*22-/m111/s1.

What are the key properties of (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide?

(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide has a molecular weight of 1800.43 g/mol, XLogP of 15.90, 22 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonyl chloride;(2S)-2-[[3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-isocyano-2-pyridinyl]amino]-N,3,3-trimethylbutane-1-sulfonamide is sourced from PubChem (CID 158576968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158576968 — identifiers, structure, computed properties (public domain)

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