2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane

C30H29F3N6O — CID 170977614

About 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane

2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane (PubChem CID 170977614) has the molecular formula C30H29F3N6O and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane.

Molecular Properties

• Compound Name: 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane
• PubChem CID: 170977614
• Molecular Formula: C30H29F3N6O
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane
• SMILES: O=Cc1c(-c2ccccc2)nc2cc(C(F)(F)F)ccn12.c1ccc(-c2cnn(C[C@@H]3CCCCCN3)c2)nc1
• InChI: InChI=1S/C15H9F3N2O.C15H20N4/c16-15(17,18)11-6-7-20-12(9-21)14(19-13(20)8-11)10-4-2-1-3-5-10;1-2-6-14(16-8-4-1)12-19-11-13(10-18-19)15-7-3-5-9-17-15/h1-9H;3,5,7,9-11,14,16H,1-2,4,6,8,12H2/t;14-/m.0/s1
• InChIKey: KCKFYHZYEJJGSP-SYHXRIJYSA-N
• XLogP: 6.31
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane?

The IUPAC name of 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane (CID 170977614) is 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane.

What is the SMILES notation for 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane?

The canonical SMILES for 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane is O=Cc1c(-c2ccccc2)nc2cc(C(F)(F)F)ccn12.c1ccc(-c2cnn(C[C@@H]3CCCCCN3)c2)nc1.

What is the InChIKey of 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane?

The InChIKey is KCKFYHZYEJJGSP-SYHXRIJYSA-N. The full InChI is InChI=1S/C15H9F3N2O.C15H20N4/c16-15(17,18)11-6-7-20-12(9-21)14(19-13(20)8-11)10-4-2-1-3-5-10;1-2-6-14(16-8-4-1)12-19-11-13(10-18-19)15-7-3-5-9-17-15/h1-9H;3,5,7,9-11,14,16H,1-2,4,6,8,12H2/t;14-/m.0/s1.

What are the key properties of 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane?

2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane has a molecular weight of 546.60 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carbaldehyde;(2S)-2-[(4-pyridin-2-ylpyrazol-1-yl)methyl]azepane is sourced from PubChem (CID 170977614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).