6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine

C32H20F2IN9S — CID 158000224

IUPAC6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-c2cnc3c(-c4cccc(Nc5nncs5)c4)cnn3c2)cc1.Fc1ccc(-c2cnc3c(I)cnn3c2)cc1
InChIInChI=1S/C20H13FN6S.C12H7FIN3/c21-16-6-4-13(5-7-16)15-9-22-19-18(10-24-27(19)11-15)14-2-1-3-17(8-14)25-20-26-23-12-28-20;13-10-3-1-8(2-4-10)9-5-15-12-11(14)6-16-17(12)7-9/h1-12H,(H,25,26);1-7H
InChIKeyFDQKHFDDQWFAEA-UHFFFAOYSA-N
MW727.54 g/mol
LogP7.94
Rot. Bonds5

About 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine

6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 158000224) has the molecular formula C32H20F2IN9S and a molecular weight of 727.54 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine
PubChem CID158000224
Molecular FormulaC32H20F2IN9S
Molecular Weight727.54 g/mol
Exact Mass727.06
IUPAC Name6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-c2cnc3c(-c4cccc(Nc5nncs5)c4)cnn3c2)cc1.Fc1ccc(-c2cnc3c(I)cnn3c2)cc1
InChIInChI=1S/C20H13FN6S.C12H7FIN3/c21-16-6-4-13(5-7-16)15-9-22-19-18(10-24-27(19)11-15)14-2-1-3-17(8-14)25-20-26-23-12-28-20;13-10-3-1-8(2-4-10)9-5-15-12-11(14)6-16-17(12)7-9/h1-12H,(H,25,26);1-7H
InChIKeyFDQKHFDDQWFAEA-UHFFFAOYSA-N
XLogP7.94
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.54
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine (CID 158000224) is 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(-c2cnc3c(-c4cccc(Nc5nncs5)c4)cnn3c2)cc1.Fc1ccc(-c2cnc3c(I)cnn3c2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is FDQKHFDDQWFAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6S.C12H7FIN3/c21-16-6-4-13(5-7-16)15-9-22-19-18(10-24-27(19)11-15)14-2-1-3-17(8-14)25-20-26-23-12-28-20;13-10-3-1-8(2-4-10)9-5-15-12-11(14)6-16-17(12)7-9/h1-12H,(H,25,26);1-7H.
What are the key properties of 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine?
6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 727.54 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-iodopyrazolo[1,5-a]pyrimidine;N-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 158000224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).