2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

C30H28FN5O4S — CID 164760671

About 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 164760671) has the molecular formula C30H28FN5O4S and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 164760671
• Molecular Formula: C30H28FN5O4S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(N3CCC4(CC3)CC4c3nc4cc(C(=O)O)sc4n3CC3CCO3)n2)c(F)c1
• InChI: InChI=1S/C30H28FN5O4S/c31-22-12-18(15-32)4-5-19(22)17-40-26-3-1-2-25(34-26)35-9-7-30(8-10-35)14-21(30)27-33-23-13-24(29(37)38)41-28(23)36(27)16-20-6-11-39-20/h1-5,12-13,20-21H,6-11,14,16-17H2,(H,37,38)
• InChIKey: OEGWXAKYIVGQNA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (CID 164760671) is 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(N3CCC4(CC3)CC4c3nc4cc(C(=O)O)sc4n3CC3CCO3)n2)c(F)c1.

What is the InChIKey of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is OEGWXAKYIVGQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O4S/c31-22-12-18(15-32)4-5-19(22)17-40-26-3-1-2-25(34-26)35-9-7-30(8-10-35)14-21(30)27-33-23-13-24(29(37)38)41-28(23)36(27)16-20-6-11-39-20/h1-5,12-13,20-21H,6-11,14,16-17H2,(H,37,38).

What are the key properties of 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 573.65 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-6-azaspiro[2.5]octan-2-yl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 164760671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).