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

C29H27FN6O4S — CID 164760733

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

5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid (PubChem CID 164760733) has the molecular formula C29H27FN6O4S and a molecular weight of 574.64 g/mol. Its IUPAC name is 5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid
• PubChem CID: 164760733
• Molecular Formula: C29H27FN6O4S
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.18
• IUPAC Name: 5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C34CCN(Cc5nc6sc(C(=O)O)nc6n5CC5CCO5)CC3C4)n2)c(F)c1
• InChI: InChI=1S/C29H27FN6O4S/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)
• InChIKey: ZOOGIMLDNTUOCW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 126.39 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	574.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid (CID 164760733) is 5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid.

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

The canonical SMILES for 5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid is N#Cc1ccc(COc2cccc(C34CCN(Cc5nc6sc(C(=O)O)nc6n5CC5CCO5)CC3C4)n2)c(F)c1.

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

The InChIKey is ZOOGIMLDNTUOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4S/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).

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

5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid has a molecular weight of 574.64 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 164760733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).