4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

C17H20FN7 — CID 150869435

IUPAC4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ncc(C#N)c(N3C[C@H]4C[C@H]3CN4CCCF)n2)cn1
InChIInChI=1S/C17H20FN7/c1-23-9-13(8-21-23)16-20-7-12(6-19)17(22-16)25-11-14-5-15(25)10-24(14)4-2-3-18/h7-9,14-15H,2-5,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyKTSKWKUTZYKJKO-CABCVRRESA-N
MW341.39 g/mol
LogP1.37
Rot. Bonds5

About 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (PubChem CID 150869435) has the molecular formula C17H20FN7 and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
PubChem CID150869435
Molecular FormulaC17H20FN7
Molecular Weight341.39 g/mol
Exact Mass341.18
IUPAC Name4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ncc(C#N)c(N3C[C@H]4C[C@H]3CN4CCCF)n2)cn1
InChIInChI=1S/C17H20FN7/c1-23-9-13(8-21-23)16-20-7-12(6-19)17(22-16)25-11-14-5-15(25)10-24(14)4-2-3-18/h7-9,14-15H,2-5,10-11H2,1H3/t14-,15+/m1/s1
InChIKeyKTSKWKUTZYKJKO-CABCVRRESA-N
XLogP1.37
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (CID 150869435) is 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is Cn1cc(-c2ncc(C#N)c(N3C[C@H]4C[C@H]3CN4CCCF)n2)cn1.
What is the InChIKey of 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The InChIKey is KTSKWKUTZYKJKO-CABCVRRESA-N. The full InChI is InChI=1S/C17H20FN7/c1-23-9-13(8-21-23)16-20-7-12(6-19)17(22-16)25-11-14-5-15(25)10-24(14)4-2-3-18/h7-9,14-15H,2-5,10-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile has a molecular weight of 341.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R)-5-(3-fluoropropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 150869435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).