2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid

C19H19F2N5O3S — CID 78092586

About 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid

2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid (PubChem CID 78092586) has the molecular formula C19H19F2N5O3S and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid
• PubChem CID: 78092586
• Molecular Formula: C19H19F2N5O3S
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.12
• IUPAC Name: 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid
• SMILES: CC(C)(C)C(CS(=O)(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F
• InChI: InChI=1S/C19H19F2N5O3S/c1-19(2,3)15(9-30(27,28)29)25-18-14(21)4-10(6-22)16(26-18)13-8-24-17-12(13)5-11(20)7-23-17/h4-5,7-8,15H,9H2,1-3H3,(H,23,24)(H,25,26)(H,27,28,29)
• InChIKey: BKCZBRQLBNRWRW-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

The IUPAC name of 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid (CID 78092586) is 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid.

What is the SMILES notation for 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

The canonical SMILES for 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid is CC(C)(C)C(CS(=O)(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)c(C#N)cc1F.

What is the InChIKey of 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

The InChIKey is BKCZBRQLBNRWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3S/c1-19(2,3)15(9-30(27,28)29)25-18-14(21)4-10(6-22)16(26-18)13-8-24-17-12(13)5-11(20)7-23-17/h4-5,7-8,15H,9H2,1-3H3,(H,23,24)(H,25,26)(H,27,28,29).

What are the key properties of 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid?

2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid has a molecular weight of 435.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]-3,3-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 78092586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).