5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid

C29H27FN6O5 — CID 164760615

About 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid

5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid (PubChem CID 164760615) has the molecular formula C29H27FN6O5 and a molecular weight of 558.57 g/mol. Its IUPAC name is 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
• PubChem CID: 164760615
• Molecular Formula: C29H27FN6O5
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.20
• IUPAC Name: 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc([C@@]34CCN(Cc5nc6oc(C(=O)O)nc6n5C[C@@H]5CCO5)C[C@@H]3C4)n2)c(F)c1
• InChI: InChI=1S/C29H27FN6O5/c30-21-10-17(12-31)4-5-18(21)16-40-24-3-1-2-22(32-24)29-7-8-35(13-19(29)11-29)15-23-33-26-25(34-27(41-26)28(37)38)36(23)14-20-6-9-39-20/h1-5,10,19-20H,6-9,11,13-16H2,(H,37,38)/t19-,20-,29+/m0/s1
• InChIKey: OKCKJBGQHVPGMI-QWQFASRJSA-N
• XLogP: 3.66
• TPSA: 139.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid?

The IUPAC name of 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid (CID 164760615) is 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid.

What is the SMILES notation for 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid?

The canonical SMILES for 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid is N#Cc1ccc(COc2cccc([C@@]34CCN(Cc5nc6oc(C(=O)O)nc6n5C[C@@H]5CCO5)C[C@@H]3C4)n2)c(F)c1.

What is the InChIKey of 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid?

The InChIKey is OKCKJBGQHVPGMI-QWQFASRJSA-N. The full InChI is InChI=1S/C29H27FN6O5/c30-21-10-17(12-31)4-5-18(21)16-40-24-3-1-2-22(32-24)29-7-8-35(13-19(29)11-29)15-23-33-26-25(34-27(41-26)28(37)38)36(23)14-20-6-9-39-20/h1-5,10,19-20H,6-9,11,13-16H2,(H,37,38)/t19-,20-,29+/m0/s1.

What are the key properties of 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid?

5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid has a molecular weight of 558.57 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid is sourced from PubChem (CID 164760615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).