N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

C19H27F2N7O4S2 — CID 118649789

About N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 118649789) has the molecular formula C19H27F2N7O4S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• PubChem CID: 118649789
• Molecular Formula: C19H27F2N7O4S2
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
• SMILES: CN(C[C@@H]1CC(F)(F)CN1S(C)(=O)=O)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
• InChI: InChI=1S/C19H27F2N7O4S2/c1-25(10-14-9-19(20,21)12-27(14)33(2,29)30)34(31,32)28-8-7-26(11-18(28)4-5-18)17-15-3-6-22-16(15)23-13-24-17/h3,6,13-14H,4-5,7-12H2,1-2H3,(H,22,23,24)/t14-/m0/s1
• InChIKey: OMEICWROTOUWHD-AWEZNQCLSA-N
• XLogP: 0.46
• TPSA: 122.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

The IUPAC name of N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 118649789) is N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

What is the SMILES notation for N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

The canonical SMILES for N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is CN(C[C@@H]1CC(F)(F)CN1S(C)(=O)=O)S(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.

What is the InChIKey of N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

The InChIKey is OMEICWROTOUWHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27F2N7O4S2/c1-25(10-14-9-19(20,21)12-27(14)33(2,29)30)34(31,32)28-8-7-26(11-18(28)4-5-18)17-15-3-6-22-16(15)23-13-24-17/h3,6,13-14H,4-5,7-12H2,1-2H3,(H,22,23,24)/t14-/m0/s1.

What are the key properties of N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?

N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 519.60 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 118649789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).