5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile

C18H17FN8S — CID 60561472

IUPAC5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile
SMILESCc1cn2nc(NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)sc2n1
InChIInChI=1S/C18H17FN8S/c1-11-10-26-18(23-11)28-17(25-26)22-8-2-3-15-14(9-20)16(21)27(24-15)13-6-4-12(19)5-7-13/h4-7,10H,2-3,8,21H2,1H3,(H,22,25)
InChIKeyRTTUDCWVWBVLTA-UHFFFAOYSA-N
MW396.46 g/mol
LogP2.92
Rot. Bonds6

About 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile

5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile (PubChem CID 60561472) has the molecular formula C18H17FN8S and a molecular weight of 396.46 g/mol. Its IUPAC name is 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile
PubChem CID60561472
Molecular FormulaC18H17FN8S
Molecular Weight396.46 g/mol
Exact Mass396.13
IUPAC Name5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile
SMILESCc1cn2nc(NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)sc2n1
InChIInChI=1S/C18H17FN8S/c1-11-10-26-18(23-11)28-17(25-26)22-8-2-3-15-14(9-20)16(21)27(24-15)13-6-4-12(19)5-7-13/h4-7,10H,2-3,8,21H2,1H3,(H,22,25)
InChIKeyRTTUDCWVWBVLTA-UHFFFAOYSA-N
XLogP2.92
TPSA109.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile (CID 60561472) is 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile is Cc1cn2nc(NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)sc2n1.
What is the InChIKey of 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile?
The InChIKey is RTTUDCWVWBVLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8S/c1-11-10-26-18(23-11)28-17(25-26)22-8-2-3-15-14(9-20)16(21)27(24-15)13-6-4-12(19)5-7-13/h4-7,10H,2-3,8,21H2,1H3,(H,22,25).
What are the key properties of 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile?
5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile has a molecular weight of 396.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-fluorophenyl)-3-[3-[(6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]propyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 60561472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).