3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid

C26H27FN4O5 — CID 118275458

IUPAC3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid
SMILESO=C(Nc1ccc(C2CCC3(CCC(C(=O)O)CC3)CO2)nc1)c1nnc(Cc2cccc(F)c2)o1
InChIInChI=1S/C26H27FN4O5/c27-18-3-1-2-16(12-18)13-22-30-31-24(36-22)23(32)29-19-4-5-20(28-14-19)21-8-11-26(15-35-21)9-6-17(7-10-26)25(33)34/h1-5,12,14,17,21H,6-11,13,15H2,(H,29,32)(H,33,34)
InChIKeyPJWRIUGEYIAFOM-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.56
Rot. Bonds6

About 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid

3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 118275458) has the molecular formula C26H27FN4O5 and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid
PubChem CID118275458
Molecular FormulaC26H27FN4O5
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid
SMILESO=C(Nc1ccc(C2CCC3(CCC(C(=O)O)CC3)CO2)nc1)c1nnc(Cc2cccc(F)c2)o1
InChIInChI=1S/C26H27FN4O5/c27-18-3-1-2-16(12-18)13-22-30-31-24(36-22)23(32)29-19-4-5-20(28-14-19)21-8-11-26(15-35-21)9-6-17(7-10-26)25(33)34/h1-5,12,14,17,21H,6-11,13,15H2,(H,29,32)(H,33,34)
InChIKeyPJWRIUGEYIAFOM-UHFFFAOYSA-N
XLogP4.56
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid with MolForge

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Related Compounds

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
5-benzyl-N-(2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393360
N-(4-fluorophenyl)-5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393466
1-[5-[[5-(4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
CID 68779663
5-benzyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 110393326
5-(3,4-difluoroanilino)-N-[6-(2-phenylmethoxyspiro[3.5]nonan-7-yl)oxy-3-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 118275326
2-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065718
5-benzyl-N-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393297
5-benzyl-N-quinolin-8-yl-1,3,4-oxadiazole-2-carboxamide
CID 110393337
4-[[5-[[5-(2,3-dichloroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 58231073
N-[6-(cyclohexylamino)-3-pyridinyl]-2-(3-fluorophenyl)acetamide
CID 113010094
ethyl 2-[7-[4-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate
CID 160760343

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid (CID 118275458) is 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid is O=C(Nc1ccc(C2CCC3(CCC(C(=O)O)CC3)CO2)nc1)c1nnc(Cc2cccc(F)c2)o1.
What is the InChIKey of 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is PJWRIUGEYIAFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5/c27-18-3-1-2-16(12-18)13-22-30-31-24(36-22)23(32)29-19-4-5-20(28-14-19)21-8-11-26(15-35-21)9-6-17(7-10-26)25(33)34/h1-5,12,14,17,21H,6-11,13,15H2,(H,29,32)(H,33,34).
What are the key properties of 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid?
3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 494.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 118275458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).