N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen

C21H27F4N5O — CID 166481252

About N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen

N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen (PubChem CID 166481252) has the molecular formula C21H27F4N5O and a molecular weight of 441.47 g/mol. Its IUPAC name is N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen.

Molecular Properties

• Compound Name: N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen
• PubChem CID: 166481252
• Molecular Formula: C21H27F4N5O
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.22
• IUPAC Name: N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen
• SMILES: C=C(CC)CF.Cn1cncc1-c1nc(F)cc(C(=O)NC2CC3(C2)CC(F)(F)C3)n1.[H][H]
• InChI: InChI=1S/C16H16F3N5O.C5H9F.H2/c1-24-8-20-5-11(24)13-22-10(2-12(17)23-13)14(25)21-9-3-15(4-9)6-16(18,19)7-15;1-3-5(2)4-6;/h2,5,8-9H,3-4,6-7H2,1H3,(H,21,25);2-4H2,1H3;1H
• InChIKey: LQLQOMOKKNWMTJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen?

The IUPAC name of N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen (CID 166481252) is N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen.

What is the SMILES notation for N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen?

The canonical SMILES for N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen is C=C(CC)CF.Cn1cncc1-c1nc(F)cc(C(=O)NC2CC3(C2)CC(F)(F)C3)n1.[H][H].

What is the InChIKey of N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen?

The InChIKey is LQLQOMOKKNWMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O.C5H9F.H2/c1-24-8-20-5-11(24)13-22-10(2-12(17)23-13)14(25)21-9-3-15(4-9)6-16(18,19)7-15;1-3-5(2)4-6;/h2,5,8-9H,3-4,6-7H2,1H3,(H,21,25);2-4H2,1H3;1H.

What are the key properties of N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen?

N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen has a molecular weight of 441.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluorospiro[3.3]heptan-6-yl)-6-fluoro-2-(3-methylimidazol-4-yl)pyrimidine-4-carboxamide;2-(fluoromethyl)but-1-ene;molecular hydrogen is sourced from PubChem (CID 166481252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).