2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

C23H21F2N5O4 — CID 157390409

About 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (PubChem CID 157390409) has the molecular formula C23H21F2N5O4 and a molecular weight of 469.45 g/mol. Its IUPAC name is 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
• PubChem CID: 157390409
• Molecular Formula: C23H21F2N5O4
• Molecular Weight: 469.45 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
• SMILES: O=C(O)CC1CC2(C1)CN(c1ccc(NC(=O)c3nnc(Cc4ccc(F)c(F)c4)o3)cn1)C2
• InChI: InChI=1S/C23H21F2N5O4/c24-16-3-1-13(5-17(16)25)6-19-28-29-22(34-19)21(33)27-15-2-4-18(26-10-15)30-11-23(12-30)8-14(9-23)7-20(31)32/h1-5,10,14H,6-9,11-12H2,(H,27,33)(H,31,32)
• InChIKey: BLXZRTBBCSEYRJ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 121.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.45
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?

The IUPAC name of 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (CID 157390409) is 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.

What is the SMILES notation for 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?

The canonical SMILES for 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is O=C(O)CC1CC2(C1)CN(c1ccc(NC(=O)c3nnc(Cc4ccc(F)c(F)c4)o3)cn1)C2.

What is the InChIKey of 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?

The InChIKey is BLXZRTBBCSEYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O4/c24-16-3-1-13(5-17(16)25)6-19-28-29-22(34-19)21(33)27-15-2-4-18(26-10-15)30-11-23(12-30)8-14(9-23)7-20(31)32/h1-5,10,14H,6-9,11-12H2,(H,27,33)(H,31,32).

What are the key properties of 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?

2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 469.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 157390409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).