N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

C22H21F2N5O3S2 — CID 53262101

About N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 53262101) has the molecular formula C22H21F2N5O3S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 53262101
• Molecular Formula: C22H21F2N5O3S2
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.11
• IUPAC Name: N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4csc(N(C)C)n4)cc23)c1F
• InChI: InChI=1S/C22H21F2N5O3S2/c1-4-7-34(31,32)28-16-6-5-15(23)18(19(16)24)20(30)14-10-26-21-13(14)8-12(9-25-21)17-11-33-22(27-17)29(2)3/h5-6,8-11,28H,4,7H2,1-3H3,(H,25,26)
• InChIKey: RQSMYONMEJTLAF-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 53262101) is N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4csc(N(C)C)n4)cc23)c1F.

What is the InChIKey of N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is RQSMYONMEJTLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3S2/c1-4-7-34(31,32)28-16-6-5-15(23)18(19(16)24)20(30)14-10-26-21-13(14)8-12(9-25-21)17-11-33-22(27-17)29(2)3/h5-6,8-11,28H,4,7H2,1-3H3,(H,25,26).

What are the key properties of N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide?

N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 505.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 53262101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).