6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol

C28H31F2N3O5 — CID 142312855

About 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol

6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol (PubChem CID 142312855) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol.

Molecular Properties

• Compound Name: 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol
• PubChem CID: 142312855
• Molecular Formula: C28H31F2N3O5
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.22
• IUPAC Name: 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol
• SMILES: CO.O=Cc1ccc(N2CC3CC(OCc4c(-c5ccccc5OC(F)F)noc4C4CC4)C[C@H]3C2)nc1
• InChI: InChI=1S/C27H27F2N3O4.CH4O/c28-27(29)35-23-4-2-1-3-21(23)25-22(26(36-31-25)17-6-7-17)15-34-20-9-18-12-32(13-19(18)10-20)24-8-5-16(14-33)11-30-24;1-2/h1-5,8,11,14,17-20,27H,6-7,9-10,12-13,15H2;2H,1H3/t18-,19?,20?;/m0./s1
• InChIKey: ZNPFMUZHBXJYMZ-ZBMFEAOPSA-N
• XLogP: 5.07
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol?

The IUPAC name of 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol (CID 142312855) is 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol.

What is the SMILES notation for 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol?

The canonical SMILES for 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol is CO.O=Cc1ccc(N2CC3CC(OCc4c(-c5ccccc5OC(F)F)noc4C4CC4)C[C@H]3C2)nc1.

What is the InChIKey of 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol?

The InChIKey is ZNPFMUZHBXJYMZ-ZBMFEAOPSA-N. The full InChI is InChI=1S/C27H27F2N3O4.CH4O/c28-27(29)35-23-4-2-1-3-21(23)25-22(26(36-31-25)17-6-7-17)15-34-20-9-18-12-32(13-19(18)10-20)24-8-5-16(14-33)11-30-24;1-2/h1-5,8,11,14,17-20,27H,6-7,9-10,12-13,15H2;2H,1H3/t18-,19?,20?;/m0./s1.

What are the key properties of 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol?

6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol has a molecular weight of 527.57 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carbaldehyde;methanol is sourced from PubChem (CID 142312855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).