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

C20H18FN7 — CID 147752100

IUPAC4-[(1S,4S)-5-(3-fluorophenyl)-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]3CN4c3cccc(F)c3)n2)cn1
InChIInChI=1S/C20H18FN7/c1-26-10-14(9-24-26)19-23-8-13(7-22)20(25-19)28-12-17-6-18(28)11-27(17)16-4-2-3-15(21)5-16/h2-5,8-10,17-18H,6,11-12H2,1H3/t17-,18-/m0/s1
InChIKeyHCKANBJXORAWTC-ROUUACIJSA-N
MW375.41 g/mol
LogP2.36
Rot. Bonds3

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

4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (PubChem CID 147752100) has the molecular formula C20H18FN7 and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
PubChem CID147752100
Molecular FormulaC20H18FN7
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC Name4-[(1S,4S)-5-(3-fluorophenyl)-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]3CN4c3cccc(F)c3)n2)cn1
InChIInChI=1S/C20H18FN7/c1-26-10-14(9-24-26)19-23-8-13(7-22)20(25-19)28-12-17-6-18(28)11-27(17)16-4-2-3-15(21)5-16/h2-5,8-10,17-18H,6,11-12H2,1H3/t17-,18-/m0/s1
InChIKeyHCKANBJXORAWTC-ROUUACIJSA-N
XLogP2.36
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 24779677
CID 24779677
CID 1421264
CID 1421264
CID 16456789
CID 16456789
CID 142606364
CID 142606364
CID 149738603
CID 149738603
CID 155404852
CID 155404852
CID 155514666
CID 155514666
CID 155526699
CID 155526699
CID 155532302
CID 155532302
CID 155534334
CID 155534334
CID 155538357
CID 155538357
CID 155545924
CID 155545924

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (CID 147752100) is 4-[(1S,4S)-5-(3-fluorophenyl)-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,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1S,4S)-5-(3-fluorophenyl)-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]3CN4c3cccc(F)c3)n2)cn1.
What is the InChIKey of 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The InChIKey is HCKANBJXORAWTC-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18FN7/c1-26-10-14(9-24-26)19-23-8-13(7-22)20(25-19)28-12-17-6-18(28)11-27(17)16-4-2-3-15(21)5-16/h2-5,8-10,17-18H,6,11-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile has a molecular weight of 375.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 147752100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).