N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide

C22H20F2N4O3S — CID 97305540

About N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide

N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide (PubChem CID 97305540) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide
• PubChem CID: 97305540
• Molecular Formula: C22H20F2N4O3S
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.12
• IUPAC Name: N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1ccc(F)c([C@H](O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
• InChI: InChI=1S/C22H20F2N4O3S/c1-12(2)32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-11-27-22-15(16)8-14(10-26-22)13-4-3-7-25-9-13/h3-12,21,28-29H,1-2H3,(H,26,27)/t21-/m1/s1
• InChIKey: RFOLFQUFLMPFQA-OAQYLSRUSA-N
• XLogP: 4.13
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide (CID 97305540) is N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(F)c([C@H](O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.

What is the InChIKey of N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide?

The InChIKey is RFOLFQUFLMPFQA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-12(2)32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-11-27-22-15(16)8-14(10-26-22)13-4-3-7-25-9-13/h3-12,21,28-29H,1-2H3,(H,26,27)/t21-/m1/s1.

What are the key properties of N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide?

N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide has a molecular weight of 458.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[(R)-hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 97305540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).