6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde

C27H33F5N6O3 — CID 143562696

About 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde

6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde (PubChem CID 143562696) has the molecular formula C27H33F5N6O3 and a molecular weight of 584.59 g/mol. Its IUPAC name is 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
• PubChem CID: 143562696
• Molecular Formula: C27H33F5N6O3
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.25
• IUPAC Name: 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
• SMILES: CN.O=C1CCCC(c2cccc(F)c2F)CN1CC(F)(F)F.O=CN1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C14H14F5NO.C12H14N4O2.CH5N/c15-11-5-2-4-10(13(11)16)9-3-1-6-12(21)20(7-9)8-14(17,18)19;17-8-15-6-3-9(4-7-15)16-10-2-1-5-13-11(10)14-12(16)18;1-2/h2,4-5,9H,1,3,6-8H2;1-2,5,8-9H,3-4,6-7H2,(H,13,14,18);2H2,1H3
• InChIKey: XURFVXPSMYRVTP-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 117.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde?

The IUPAC name of 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde (CID 143562696) is 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde.

What is the SMILES notation for 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde?

The canonical SMILES for 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde is CN.O=C1CCCC(c2cccc(F)c2F)CN1CC(F)(F)F.O=CN1CCC(n2c(=O)[nH]c3ncccc32)CC1.

What is the InChIKey of 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde?

The InChIKey is XURFVXPSMYRVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO.C12H14N4O2.CH5N/c15-11-5-2-4-10(13(11)16)9-3-1-6-12(21)20(7-9)8-14(17,18)19;17-8-15-6-3-9(4-7-15)16-10-2-1-5-13-11(10)14-12(16)18;1-2/h2,4-5,9H,1,3,6-8H2;1-2,5,8-9H,3-4,6-7H2,(H,13,14,18);2H2,1H3.

What are the key properties of 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde?

6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde has a molecular weight of 584.59 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 143562696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).