2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid

C26H26F2N4O4 — CID 130282269

About 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid

2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid (PubChem CID 130282269) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 130282269
• Molecular Formula: C26H26F2N4O4
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.19
• IUPAC Name: 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
• SMILES: C[C@@H]1CC2CC(OCc3c(-c4c(F)cccc4F)noc3C3CC3)CC1N2c1ncc(C(=O)O)cn1
• InChI: InChI=1S/C26H26F2N4O4/c1-13-7-16-8-17(9-21(13)32(16)26-29-10-15(11-30-26)25(33)34)35-12-18-23(31-36-24(18)14-5-6-14)22-19(27)3-2-4-20(22)28/h2-4,10-11,13-14,16-17,21H,5-9,12H2,1H3,(H,33,34)/t13-,16?,17?,21?/m1/s1
• InChIKey: AWHGSYKOCNUEJU-QSVYXZOGSA-N
• XLogP: 4.95
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid (CID 130282269) is 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid is C[C@@H]1CC2CC(OCc3c(-c4c(F)cccc4F)noc3C3CC3)CC1N2c1ncc(C(=O)O)cn1.

What is the InChIKey of 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid?

The InChIKey is AWHGSYKOCNUEJU-QSVYXZOGSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-13-7-16-8-17(9-21(13)32(16)26-29-10-15(11-30-26)25(33)34)35-12-18-23(31-36-24(18)14-5-6-14)22-19(27)3-2-4-20(22)28/h2-4,10-11,13-14,16-17,21H,5-9,12H2,1H3,(H,33,34)/t13-,16?,17?,21?/m1/s1.

What are the key properties of 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid?

2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid has a molecular weight of 496.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 130282269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).