(3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid

C26H27F2N5O5S — CID 172819494

About (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid

(3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid (PubChem CID 172819494) has the molecular formula C26H27F2N5O5S and a molecular weight of 559.60 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid
• PubChem CID: 172819494
• Molecular Formula: C26H27F2N5O5S
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.17
• IUPAC Name: (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid
• SMILES: CCCS(=O)(=O)O.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)nc4)cc23)c1F
• InChI: InChI=1S/C23H19F2N5O2.C3H8O3S/c24-17-2-3-18(26)21(25)20(17)22(31)16-12-29-23-15(16)9-14(11-28-23)13-1-4-19(27-10-13)30-5-7-32-8-6-30;1-2-3-7(4,5)6/h1-4,9-12H,5-8,26H2,(H,28,29);2-3H2,1H3,(H,4,5,6)
• InChIKey: UALHDRQCUKTYEG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 151.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid?

The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid (CID 172819494) is (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid.

What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid?

The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid is CCCS(=O)(=O)O.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)nc4)cc23)c1F.

What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid?

The InChIKey is UALHDRQCUKTYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2.C3H8O3S/c24-17-2-3-18(26)21(25)20(17)22(31)16-12-29-23-15(16)9-14(11-28-23)13-1-4-19(27-10-13)30-5-7-32-8-6-30;1-2-3-7(4,5)6/h1-4,9-12H,5-8,26H2,(H,28,29);2-3H2,1H3,(H,4,5,6).

What are the key properties of (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid?

(3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid has a molecular weight of 559.60 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;propane-1-sulfonic acid is sourced from PubChem (CID 172819494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).