6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid

C28H29F2N3O5 — CID 142312977

About 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid

6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid (PubChem CID 142312977) has the molecular formula C28H29F2N3O5 and a molecular weight of 525.55 g/mol. Its IUPAC name is 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid
• PubChem CID: 142312977
• Molecular Formula: C28H29F2N3O5
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.21
• IUPAC Name: 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(N2C[C@H]3CC(OCc4c(-c5ccccc5OC(F)F)noc4C4CC4)CC[C@H]3C2)nc1
• InChI: InChI=1S/C28H29F2N3O5/c29-28(30)37-23-4-2-1-3-21(23)25-22(26(38-32-25)16-5-6-16)15-36-20-9-7-18-13-33(14-19(18)11-20)24-10-8-17(12-31-24)27(34)35/h1-4,8,10,12,16,18-20,28H,5-7,9,11,13-15H2,(H,34,35)/t18-,19+,20?/m0/s1
• InChIKey: YNWZKFLPFZSBRJ-ABZYKWASSA-N
• XLogP: 5.74
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid (CID 142312977) is 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2C[C@H]3CC(OCc4c(-c5ccccc5OC(F)F)noc4C4CC4)CC[C@H]3C2)nc1.

What is the InChIKey of 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid?

The InChIKey is YNWZKFLPFZSBRJ-ABZYKWASSA-N. The full InChI is InChI=1S/C28H29F2N3O5/c29-28(30)37-23-4-2-1-3-21(23)25-22(26(38-32-25)16-5-6-16)15-36-20-9-7-18-13-33(14-19(18)11-20)24-10-8-17(12-31-24)27(34)35/h1-4,8,10,12,16,18-20,28H,5-7,9,11,13-15H2,(H,34,35)/t18-,19+,20?/m0/s1.

What are the key properties of 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid?

6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 525.55 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,7aR)-5-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 142312977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).