5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile

C18H13F5N6 — CID 133371528

IUPAC5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(CCCNc2c(F)c(F)nc(F)c2F)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C18H13F5N6/c19-9-3-5-10(6-4-9)29-18(25)11(8-24)12(28-29)2-1-7-26-15-13(20)16(22)27-17(23)14(15)21/h3-6H,1-2,7,25H2,(H,26,27)
InChIKeyQGDXCCNPBDDFOT-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.46
Rot. Bonds6

About 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile

5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile (PubChem CID 133371528) has the molecular formula C18H13F5N6 and a molecular weight of 408.33 g/mol. Its IUPAC name is 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile
PubChem CID133371528
Molecular FormulaC18H13F5N6
Molecular Weight408.33 g/mol
Exact Mass408.11
IUPAC Name5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(CCCNc2c(F)c(F)nc(F)c2F)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C18H13F5N6/c19-9-3-5-10(6-4-9)29-18(25)11(8-24)12(28-29)2-1-7-26-15-13(20)16(22)27-17(23)14(15)21/h3-6H,1-2,7,25H2,(H,26,27)
InChIKeyQGDXCCNPBDDFOT-UHFFFAOYSA-N
XLogP3.46
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
CID 122019327
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-propylguanidine
CID 111227471
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylsulfonylbenzenesulfonamide
CID 55906732
5-amino-3-(cyanomethyl)-1-(4-fluorophenyl)pyrazole-4-carbonitrile
CID 2444887
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345563
N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide
CID 39022911
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide
CID 39002853
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 39003043
2-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-butylguanidine
CID 111823419
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide
CID 55910719
1-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610992

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile (CID 133371528) is 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile is N#Cc1c(CCCNc2c(F)c(F)nc(F)c2F)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile?
The InChIKey is QGDXCCNPBDDFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N6/c19-9-3-5-10(6-4-9)29-18(25)11(8-24)12(28-29)2-1-7-26-15-13(20)16(22)27-17(23)14(15)21/h3-6H,1-2,7,25H2,(H,26,27).
What are the key properties of 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile?
5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile has a molecular weight of 408.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-fluorophenyl)-3-[3-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]propyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 133371528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).