1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone

C18H22F2N8O — CID 123618628

About 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone

1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone (PubChem CID 123618628) has the molecular formula C18H22F2N8O and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone
• PubChem CID: 123618628
• Molecular Formula: C18H22F2N8O
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.19
• IUPAC Name: 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone
• SMILES: [C-]#[N+]CC(=O)N1CCC[C@H]1CNc1nc(Nc2cnn(CC(F)F)c2)ncc1C
• InChI: InChI=1S/C18H22F2N8O/c1-12-6-23-18(25-13-7-24-27(10-13)11-15(19)20)26-17(12)22-8-14-4-3-5-28(14)16(29)9-21-2/h6-7,10,14-15H,3-5,8-9,11H2,1H3,(H2,22,23,25,26)/t14-/m0/s1
• InChIKey: AOMWGHODEXKEOV-AWEZNQCLSA-N
• XLogP: 2.31
• TPSA: 92.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone?

The IUPAC name of 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone (CID 123618628) is 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone.

What is the SMILES notation for 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone?

The canonical SMILES for 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone is [C-]#[N+]CC(=O)N1CCC[C@H]1CNc1nc(Nc2cnn(CC(F)F)c2)ncc1C.

What is the InChIKey of 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone?

The InChIKey is AOMWGHODEXKEOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F2N8O/c1-12-6-23-18(25-13-7-24-27(10-13)11-15(19)20)26-17(12)22-8-14-4-3-5-28(14)16(29)9-21-2/h6-7,10,14-15H,3-5,8-9,11H2,1H3,(H2,22,23,25,26)/t14-/m0/s1.

What are the key properties of 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone?

1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone has a molecular weight of 404.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-isocyanoethanone is sourced from PubChem (CID 123618628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).