N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C25H24F2N6O4S — CID 164938972

About N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 164938972) has the molecular formula C25H24F2N6O4S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 164938972
• Molecular Formula: C25H24F2N6O4S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4cnc(N5CC[C@@H](O)C5)nc4)cc23)c1F
• InChI: InChI=1S/C25H24F2N6O4S/c1-2-7-38(36,37)32-22-20(26)4-3-17(21(22)27)23(35)19-12-29-24-18(19)8-14(9-28-24)15-10-30-25(31-11-15)33-6-5-16(34)13-33/h3-4,8-12,16,32,34H,2,5-7,13H2,1H3,(H,28,29)/t16-/m1/s1
• InChIKey: PEWINQQZGSXXBE-MRXNPFEDSA-N
• XLogP: 3.25
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 164938972) is N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2c[nH]c3ncc(-c4cnc(N5CC[C@@H](O)C5)nc4)cc23)c1F.

What is the InChIKey of N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is PEWINQQZGSXXBE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24F2N6O4S/c1-2-7-38(36,37)32-22-20(26)4-3-17(21(22)27)23(35)19-12-29-24-18(19)8-14(9-28-24)15-10-30-25(31-11-15)33-6-5-16(34)13-33/h3-4,8-12,16,32,34H,2,5-7,13H2,1H3,(H,28,29)/t16-/m1/s1.

What are the key properties of N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 542.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-difluoro-3-[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 164938972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).