2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile

C22H18FN9O — CID 146449133

IUPAC2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile
SMILESCN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(-c4ccc(C#N)c(F)c4)c3)c2n1
InChIInChI=1S/C22H18FN9O/c1-30-11-15-4-5-18(21(30)33)32(15)22-25-9-17-20(27-22)19(29-28-17)13-8-26-31(10-13)14-3-2-12(7-24)16(23)6-14/h2-3,6,8-10,15,18H,4-5,11H2,1H3,(H,28,29)
InChIKeyJUXQIPNSWZPQMC-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.03
Rot. Bonds3

About 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile

2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile (PubChem CID 146449133) has the molecular formula C22H18FN9O and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile
PubChem CID146449133
Molecular FormulaC22H18FN9O
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile
SMILESCN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(-c4ccc(C#N)c(F)c4)c3)c2n1
InChIInChI=1S/C22H18FN9O/c1-30-11-15-4-5-18(21(30)33)32(15)22-25-9-17-20(27-22)19(29-28-17)13-8-26-31(10-13)14-3-2-12(7-24)16(23)6-14/h2-3,6,8-10,15,18H,4-5,11H2,1H3,(H,28,29)
InChIKeyJUXQIPNSWZPQMC-UHFFFAOYSA-N
XLogP2.03
TPSA119.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile (CID 146449133) is 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile is CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(-c4ccc(C#N)c(F)c4)c3)c2n1.
What is the InChIKey of 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is JUXQIPNSWZPQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN9O/c1-30-11-15-4-5-18(21(30)33)32(15)22-25-9-17-20(27-22)19(29-28-17)13-8-26-31(10-13)14-3-2-12(7-24)16(23)6-14/h2-3,6,8-10,15,18H,4-5,11H2,1H3,(H,28,29).
What are the key properties of 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile?
2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 443.45 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[5-(3-methyl-2-oxo-3,8-diazabicyclo[3.2.1]octan-8-yl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 146449133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).