2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid

C26H25FN6O3S — CID 90282368

IUPAC2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(c1nnc(-c3c(F)cc(-c4cn[nH]c4)cc3OCc3ccccc3)s1)C2
InChIInChI=1S/C26H25FN6O3S/c27-20-10-18(19-12-28-29-13-19)11-21(36-14-17-4-2-1-3-5-17)22(20)23-30-31-24(37-23)33-15-26(16-33)6-8-32(9-7-26)25(34)35/h1-5,10-13H,6-9,14-16H2,(H,28,29)(H,34,35)
InChIKeyMZKCBUGNUCWGEG-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.89
Rot. Bonds6

About 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid

2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (PubChem CID 90282368) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.

Molecular Properties

Compound Name2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
PubChem CID90282368
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC Name2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(c1nnc(-c3c(F)cc(-c4cn[nH]c4)cc3OCc3ccccc3)s1)C2
InChIInChI=1S/C26H25FN6O3S/c27-20-10-18(19-12-28-29-13-19)11-21(36-14-17-4-2-1-3-5-17)22(20)23-30-31-24(37-23)33-15-26(16-33)6-8-32(9-7-26)25(34)35/h1-5,10-13H,6-9,14-16H2,(H,28,29)(H,34,35)
InChIKeyMZKCBUGNUCWGEG-UHFFFAOYSA-N
XLogP4.89
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The IUPAC name of 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid (CID 90282368) is 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid.
What is the SMILES notation for 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The canonical SMILES for 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is O=C(O)N1CCC2(CC1)CN(c1nnc(-c3c(F)cc(-c4cn[nH]c4)cc3OCc3ccccc3)s1)C2.
What is the InChIKey of 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
The InChIKey is MZKCBUGNUCWGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c27-20-10-18(19-12-28-29-13-19)11-21(36-14-17-4-2-1-3-5-17)22(20)23-30-31-24(37-23)33-15-26(16-33)6-8-32(9-7-26)25(34)35/h1-5,10-13H,6-9,14-16H2,(H,28,29)(H,34,35).
What are the key properties of 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid?
2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-fluoro-6-phenylmethoxy-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid is sourced from PubChem (CID 90282368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).