N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C30H33F2N5O4S — CID 155805938

About N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 155805938) has the molecular formula C30H33F2N5O4S and a molecular weight of 597.69 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 155805938
• Molecular Formula: C30H33F2N5O4S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.22
• IUPAC Name: N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCCC5CCCCN5)nc4)cc23)c1F
• InChI: InChI=1S/C30H33F2N5O4S/c1-2-14-42(39,40)37-25-10-9-24(31)27(28(25)32)29(38)23-18-36-30-22(23)15-20(17-35-30)19-8-11-26(34-16-19)41-13-5-7-21-6-3-4-12-33-21/h8-11,15-18,21,33,37H,2-7,12-14H2,1H3,(H,35,36)
• InChIKey: BWEANHJCCGDBHD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 155805938) is N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCCCC5CCCCN5)nc4)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is BWEANHJCCGDBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O4S/c1-2-14-42(39,40)37-25-10-9-24(31)27(28(25)32)29(38)23-18-36-30-22(23)15-20(17-35-30)19-8-11-26(34-16-19)41-13-5-7-21-6-3-4-12-33-21/h8-11,15-18,21,33,37H,2-7,12-14H2,1H3,(H,35,36).

What are the key properties of N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 597.69 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-[6-(3-piperidin-2-ylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 155805938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).