N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide

C23H18F2N6O2S2 — CID 123849097

About N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide

N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide (PubChem CID 123849097) has the molecular formula C23H18F2N6O2S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide
• PubChem CID: 123849097
• Molecular Formula: C23H18F2N6O2S2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.09
• IUPAC Name: N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide
• SMILES: CCCS(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4csc(-n5cccn5)n4)cc23)c1F
• InChI: InChI=1S/C23H18F2N6O2S2/c1-2-8-35(33)30-17-5-4-16(24)19(20(17)25)21(32)15-11-27-22-14(15)9-13(10-26-22)18-12-34-23(29-18)31-7-3-6-28-31/h3-7,9-12,30H,2,8H2,1H3,(H,26,27)
• InChIKey: XEDFNNMVJXVOQL-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide (CID 123849097) is N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide is CCCS(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4csc(-n5cccn5)n4)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide?

The InChIKey is XEDFNNMVJXVOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2S2/c1-2-8-35(33)30-17-5-4-16(24)19(20(17)25)21(32)15-11-27-22-14(15)9-13(10-26-22)18-12-34-23(29-18)31-7-3-6-28-31/h3-7,9-12,30H,2,8H2,1H3,(H,26,27).

What are the key properties of N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide?

N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide has a molecular weight of 512.57 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfinamide is sourced from PubChem (CID 123849097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).