2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid

C27H28F2N4O5 — CID 140625177

About 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 140625177) has the molecular formula C27H28F2N4O5 and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid
• PubChem CID: 140625177
• Molecular Formula: C27H28F2N4O5
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.20
• IUPAC Name: 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid
• SMILES: Cc1cc(C(=O)O)nc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)F)noc2C2CC2)C3)n1
• InChI: InChI=1S/C27H28F2N4O5/c1-14-10-21(25(34)35)31-27(30-14)33-16-8-9-17(33)12-18(11-16)36-13-20-23(32-38-24(20)15-6-7-15)19-4-2-3-5-22(19)37-26(28)29/h2-5,10,15-18,26H,6-9,11-13H2,1H3,(H,34,35)/t16-,17+,18?
• InChIKey: XLMVBUDFFJUUPM-JWTNVVGKSA-N
• XLogP: 5.33
• TPSA: 110.81 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	526.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid (CID 140625177) is 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid.

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

The canonical SMILES for 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2[C@@H]3CC[C@H]2CC(OCc2c(-c4ccccc4OC(F)F)noc2C2CC2)C3)n1.

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

The InChIKey is XLMVBUDFFJUUPM-JWTNVVGKSA-N. The full InChI is InChI=1S/C27H28F2N4O5/c1-14-10-21(25(34)35)31-27(30-14)33-16-8-9-17(33)12-18(11-16)36-13-20-23(32-38-24(20)15-6-7-15)19-4-2-3-5-22(19)37-26(28)29/h2-5,10,15-18,26H,6-9,11-13H2,1H3,(H,34,35)/t16-,17+,18?.

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

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 526.54 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 140625177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).