4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile

C24H19FN8 — CID 146433260

IUPAC4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c(N)c(N(N)c3ccc4cn[nH]c4c3)c2)cc1
InChIInChI=1S/C24H19FN8/c25-20-9-18(22-7-8-30-32(22)14-16-3-1-15(12-26)2-4-16)10-23(24(20)27)33(28)19-6-5-17-13-29-31-21(17)11-19/h1-11,13H,14,27-28H2,(H,29,31)
InChIKeyXKEVCHZLFCMMKZ-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.08
Rot. Bonds5

About 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile

4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile (PubChem CID 146433260) has the molecular formula C24H19FN8 and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile
PubChem CID146433260
Molecular FormulaC24H19FN8
Molecular Weight438.47 g/mol
Exact Mass438.17
IUPAC Name4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2cc(F)c(N)c(N(N)c3ccc4cn[nH]c4c3)c2)cc1
InChIInChI=1S/C24H19FN8/c25-20-9-18(22-7-8-30-32(22)14-16-3-1-15(12-26)2-4-16)10-23(24(20)27)33(28)19-6-5-17-13-29-31-21(17)11-19/h1-11,13H,14,27-28H2,(H,29,31)
InChIKeyXKEVCHZLFCMMKZ-UHFFFAOYSA-N
XLogP4.08
TPSA125.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 146020618
CID 146020618
CID 25166056
CID 25166056
CID 25166057
CID 25166057
CID 25166058
CID 25166058
CID 135449041
CID 135449041
CID 136219302
CID 136219302
CID 146433253
CID 146433253
CID 146433315
CID 146433315
CID 146433462
CID 146433462
CID 146433473
CID 146433473
CID 155517112
CID 155517112
CID 155523491
CID 155523491

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile (CID 146433260) is 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nccc2-c2cc(F)c(N)c(N(N)c3ccc4cn[nH]c4c3)c2)cc1.
What is the InChIKey of 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is XKEVCHZLFCMMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN8/c25-20-9-18(22-7-8-30-32(22)14-16-3-1-15(12-26)2-4-16)10-23(24(20)27)33(28)19-6-5-17-13-29-31-21(17)11-19/h1-11,13H,14,27-28H2,(H,29,31).
What are the key properties of 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile?
4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 438.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-amino-3-[amino(1H-indazol-6-yl)amino]-5-fluorophenyl]pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 146433260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).