3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde

C27H29F2N3O5 — CID 167571526

About 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde

3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde (PubChem CID 167571526) has the molecular formula C27H29F2N3O5 and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde
• PubChem CID: 167571526
• Molecular Formula: C27H29F2N3O5
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.21
• IUPAC Name: 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde
• SMILES: COc1cc(-c2cnc3cc(OCC4CCCN(C=O)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
• InChI: InChI=1S/C27H29F2N3O5/c1-35-23-10-19(11-24(37-27(28)29)26(23)22(34)9-17-4-5-17)21-13-30-25-12-20(6-8-32(21)25)36-15-18-3-2-7-31(14-18)16-33/h6,8,10-13,16-18,27H,2-5,7,9,14-15H2,1H3
• InChIKey: FYVOFNHPOPFSSI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
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 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde?

The IUPAC name of 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde (CID 167571526) is 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde?

The canonical SMILES for 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde is COc1cc(-c2cnc3cc(OCC4CCCN(C=O)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.

What is the InChIKey of 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde?

The InChIKey is FYVOFNHPOPFSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O5/c1-35-23-10-19(11-24(37-27(28)29)26(23)22(34)9-17-4-5-17)21-13-30-25-12-20(6-8-32(21)25)36-15-18-3-2-7-31(14-18)16-33/h6,8,10-13,16-18,27H,2-5,7,9,14-15H2,1H3.

What are the key properties of 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde?

3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde has a molecular weight of 513.54 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 167571526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).