2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine

C18H23F3N8 — CID 123352845

About 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine

2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 123352845) has the molecular formula C18H23F3N8 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine
• PubChem CID: 123352845
• Molecular Formula: C18H23F3N8
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.20
• IUPAC Name: 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine
• SMILES: [C-]#[N+]CCN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cnn(CC(F)F)c2)ncc1C
• InChI: InChI=1S/C18H23F3N8/c1-12-6-24-18(26-14-7-25-29(10-14)11-16(20)21)27-17(12)23-8-15-5-13(19)9-28(15)4-3-22-2/h6-7,10,13,15-16H,3-5,8-9,11H2,1H3,(H2,23,24,26,27)/t13-,15-/m0/s1
• InChIKey: VGEYUPNKFNYHPC-ZFWWWQNUSA-N
• XLogP: 2.73
• TPSA: 75.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	2.73
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 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine (CID 123352845) is 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine is [C-]#[N+]CCN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cnn(CC(F)F)c2)ncc1C.

What is the InChIKey of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine?

The InChIKey is VGEYUPNKFNYHPC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H23F3N8/c1-12-6-24-18(26-14-7-25-29(10-14)11-16(20)21)27-17(12)23-8-15-5-13(19)9-28(15)4-3-22-2/h6-7,10,13,15-16H,3-5,8-9,11H2,1H3,(H2,23,24,26,27)/t13-,15-/m0/s1.

What are the key properties of 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine?

2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 408.43 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-N-[[(2S,4S)-4-fluoro-1-(2-isocyanoethyl)pyrrolidin-2-yl]methyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 123352845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).