N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide

C25H29F3N6O3 — CID 170950058

About N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide

N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide (PubChem CID 170950058) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide
• PubChem CID: 170950058
• Molecular Formula: C25H29F3N6O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.23
• IUPAC Name: N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide
• SMILES: Cc1cc(NC(=O)c2c(F)cc([N+](=O)[O-])cc2N2CC[C@]3(C)CC[C@@H]3C2)nc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C25H29F3N6O3/c1-15-11-20(31-23(29-15)32-9-6-25(27,28)7-10-32)30-22(35)21-18(26)12-17(34(36)37)13-19(21)33-8-5-24(2)4-3-16(24)14-33/h11-13,16H,3-10,14H2,1-2H3,(H,29,30,31,35)/t16-,24+/m1/s1
• InChIKey: RKSSCFXTPONIKJ-GYCJOSAFSA-N
• XLogP: 4.95
• TPSA: 104.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide?

The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide (CID 170950058) is N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide.

What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide?

The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide is Cc1cc(NC(=O)c2c(F)cc([N+](=O)[O-])cc2N2CC[C@]3(C)CC[C@@H]3C2)nc(N2CCC(F)(F)CC2)n1.

What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide?

The InChIKey is RKSSCFXTPONIKJ-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-15-11-20(31-23(29-15)32-9-6-25(27,28)7-10-32)30-22(35)21-18(26)12-17(34(36)37)13-19(21)33-8-5-24(2)4-3-16(24)14-33/h11-13,16H,3-10,14H2,1-2H3,(H,29,30,31,35)/t16-,24+/m1/s1.

What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide?

N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide has a molecular weight of 518.54 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-fluoro-6-[(1S,6S)-6-methyl-3-azabicyclo[4.2.0]octan-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 170950058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).