3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile

C20H17FN8 — CID 134440765

IUPAC3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile
SMILESCc1cc(C)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C#N)ncn2)n1
InChIInChI=1S/C20H17FN8/c1-12-8-13(2)29(26-12)18-9-17(23-11-24-18)25-20-16(10-22)19(28(3)27-20)14-4-6-15(21)7-5-14/h4-9,11H,1-3H3,(H,23,24,25,27)
InChIKeyQLAUFAJOBPCZHB-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.43
Rot. Bonds4

About 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile

3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile (PubChem CID 134440765) has the molecular formula C20H17FN8 and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile
PubChem CID134440765
Molecular FormulaC20H17FN8
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile
SMILESCc1cc(C)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C#N)ncn2)n1
InChIInChI=1S/C20H17FN8/c1-12-8-13(2)29(26-12)18-9-17(23-11-24-18)25-20-16(10-22)19(28(3)27-20)14-4-6-15(21)7-5-14/h4-9,11H,1-3H3,(H,23,24,25,27)
InChIKeyQLAUFAJOBPCZHB-UHFFFAOYSA-N
XLogP3.43
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile (CID 134440765) is 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile is Cc1cc(C)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C#N)ncn2)n1.
What is the InChIKey of 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is QLAUFAJOBPCZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8/c1-12-8-13(2)29(26-12)18-9-17(23-11-24-18)25-20-16(10-22)19(28(3)27-20)14-4-6-15(21)7-5-14/h4-9,11H,1-3H3,(H,23,24,25,27).
What are the key properties of 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile?
3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 388.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-5-(4-fluorophenyl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 134440765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).