N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide

C24H22FN3O2S — CID 142402683

About N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide

N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide (PubChem CID 142402683) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide
• PubChem CID: 142402683
• Molecular Formula: C24H22FN3O2S
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.14
• IUPAC Name: N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide
• SMILES: CC(C)c1ccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(C)=O)c4F)c3c2)cc1
• InChI: InChI=1S/C24H22FN3O2S/c1-14(2)15-7-9-16(10-8-15)17-11-19-20(13-27-24(19)26-12-17)23(29)18-5-4-6-21(22(18)25)28-31(3)30/h4-14,28H,1-3H3,(H,26,27)
• InChIKey: UYOBXMHLQJXYGR-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide?

The IUPAC name of N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide (CID 142402683) is N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide.

What is the SMILES notation for N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide?

The canonical SMILES for N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide is CC(C)c1ccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(C)=O)c4F)c3c2)cc1.

What is the InChIKey of N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide?

The InChIKey is UYOBXMHLQJXYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-14(2)15-7-9-16(10-8-15)17-11-19-20(13-27-24(19)26-12-17)23(29)18-5-4-6-21(22(18)25)28-31(3)30/h4-14,28H,1-3H3,(H,26,27).

What are the key properties of N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide?

N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide has a molecular weight of 435.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-3-[5-(4-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfinamide is sourced from PubChem (CID 142402683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).