(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

C27H28F2N6O4S2 — CID 155796118

About (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]-N,3,3-trimethylbutane-1-sulfonamide (PubChem CID 155796118) has the molecular formula C27H28F2N6O4S2 and a molecular weight of 602.69 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]-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]-N,3,3-trimethylbutane-1-sulfonamide
• PubChem CID: 155796118
• Molecular Formula: C27H28F2N6O4S2
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.16
• IUPAC Name: (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)NC)C(C)(C)C)nc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(F)cc12
• InChI: InChI=1S/C27H28F2N6O4S2/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/h7-14,23,31H,15H2,1-4,6H3,(H,33,34)/t23-/m1/s1
• InChIKey: BBIQAROYSPKSAD-HSZRJFAPSA-N
• XLogP: 4.85
• TPSA: 127.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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]-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]-N,3,3-trimethylbutane-1-sulfonamide (CID 155796118) is (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]-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]-N,3,3-trimethylbutane-1-sulfonamide is [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.

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]-N,3,3-trimethylbutane-1-sulfonamide?

The InChIKey is BBIQAROYSPKSAD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28F2N6O4S2/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/h7-14,23,31H,15H2,1-4,6H3,(H,33,34)/t23-/m1/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]-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]-N,3,3-trimethylbutane-1-sulfonamide has a molecular weight of 602.69 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-N,3,3-trimethylbutane-1-sulfonamide is sourced from PubChem (CID 155796118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).