2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid

C26H26F2N4O5 — CID 130283168

About 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid

2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid (PubChem CID 130283168) has the molecular formula C26H26F2N4O5 and a molecular weight of 512.51 g/mol. Its IUPAC name is 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid
• PubChem CID: 130283168
• Molecular Formula: C26H26F2N4O5
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)F)noc2C2CC2)C3)n1
• InChI: InChI=1S/C26H26F2N4O5/c27-25(28)36-21-4-2-1-3-18(21)22-19(23(37-31-22)14-5-6-14)13-35-17-11-15-7-8-16(12-17)32(15)26-29-10-9-20(30-26)24(33)34/h1-4,9-10,14-17,25H,5-8,11-13H2,(H,33,34)/t15-,16?,17?/m0/s1
• InChIKey: MIZLYWUMGPBVAD-GTPINHCMSA-N
• XLogP: 5.03
• TPSA: 110.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid?

The IUPAC name of 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid (CID 130283168) is 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid.

What is the SMILES notation for 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid?

The canonical SMILES for 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(N2C3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)F)noc2C2CC2)C3)n1.

What is the InChIKey of 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid?

The InChIKey is MIZLYWUMGPBVAD-GTPINHCMSA-N. The full InChI is InChI=1S/C26H26F2N4O5/c27-25(28)36-21-4-2-1-3-18(21)22-19(23(37-31-22)14-5-6-14)13-35-17-11-15-7-8-16(12-17)32(15)26-29-10-9-20(30-26)24(33)34/h1-4,9-10,14-17,25H,5-8,11-13H2,(H,33,34)/t15-,16?,17?/m0/s1.

What are the key properties of 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid?

2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid has a molecular weight of 512.51 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 130283168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).