[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium

C28H29FN5OS+ — CID 146685606

IUPAC[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium
SMILESCC1NN=C([NH2+]C(=O)C(C)(C)C(Cc2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)S1
InChIInChI=1S/C28H28FN5OS/c1-18-32-33-27(36-18)31-26(35)28(2,3)24(15-19-7-5-4-6-8-19)20-9-14-25-21(16-20)17-30-34(25)23-12-10-22(29)11-13-23/h4-14,16-18,24,32H,15H2,1-3H3,(H,31,33,35)/p+1
InChIKeyPONHNQAKQUZVKG-UHFFFAOYSA-O
MW502.64 g/mol
LogP4.56
Rot. Bonds6

About [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium

[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium (PubChem CID 146685606) has the molecular formula C28H29FN5OS+ and a molecular weight of 502.64 g/mol. Its IUPAC name is [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium.

Molecular Properties

Compound Name[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium
PubChem CID146685606
Molecular FormulaC28H29FN5OS+
Molecular Weight502.64 g/mol
Exact Mass502.21
IUPAC Name[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium
SMILESCC1NN=C([NH2+]C(=O)C(C)(C)C(Cc2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)S1
InChIInChI=1S/C28H28FN5OS/c1-18-32-33-27(36-18)31-26(35)28(2,3)24(15-19-7-5-4-6-8-19)20-9-14-25-21(16-20)17-30-34(25)23-12-10-22(29)11-13-23/h4-14,16-18,24,32H,15H2,1-3H3,(H,31,33,35)/p+1
InChIKeyPONHNQAKQUZVKG-UHFFFAOYSA-O
XLogP4.56
TPSA75.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium?
The IUPAC name of [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium (CID 146685606) is [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium.
What is the SMILES notation for [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium?
The canonical SMILES for [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium is CC1NN=C([NH2+]C(=O)C(C)(C)C(Cc2ccccc2)c2ccc3c(cnn3-c3ccc(F)cc3)c2)S1.
What is the InChIKey of [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium?
The InChIKey is PONHNQAKQUZVKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28FN5OS/c1-18-32-33-27(36-18)31-26(35)28(2,3)24(15-19-7-5-4-6-8-19)20-9-14-25-21(16-20)17-30-34(25)23-12-10-22(29)11-13-23/h4-14,16-18,24,32H,15H2,1-3H3,(H,31,33,35)/p+1.
What are the key properties of [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium?
[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium has a molecular weight of 502.64 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-4-phenylbutanoyl]-(2-methyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)azanium is sourced from PubChem (CID 146685606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).