6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile

C23H19FN6O — CID 118882342

IUPAC6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)nc1
InChIInChI=1S/C23H19FN6O/c24-17-4-1-3-16(21(17)22-26-9-2-10-27-22)23(31)30-15-6-7-19(30)18(11-15)29-20-8-5-14(12-25)13-28-20/h1-5,8-10,13,15,18-19H,6-7,11H2,(H,28,29)
InChIKeyRFROCCVRHRNSNQ-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.41
Rot. Bonds4

About 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile

6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile (PubChem CID 118882342) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile
PubChem CID118882342
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)nc1
InChIInChI=1S/C23H19FN6O/c24-17-4-1-3-16(21(17)22-26-9-2-10-27-22)23(31)30-15-6-7-19(30)18(11-15)29-20-8-5-14(12-25)13-28-20/h1-5,8-10,13,15,18-19H,6-7,11H2,(H,28,29)
InChIKeyRFROCCVRHRNSNQ-UHFFFAOYSA-N
XLogP3.41
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile (CID 118882342) is 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile is N#Cc1ccc(NC2CC3CCC2N3C(=O)c2cccc(F)c2-c2ncccn2)nc1.
What is the InChIKey of 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile?
The InChIKey is RFROCCVRHRNSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c24-17-4-1-3-16(21(17)22-26-9-2-10-27-22)23(31)30-15-6-7-19(30)18(11-15)29-20-8-5-14(12-25)13-28-20/h1-5,8-10,13,15,18-19H,6-7,11H2,(H,28,29).
What are the key properties of 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile?
6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile has a molecular weight of 414.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-7-azabicyclo[2.2.1]heptan-2-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 118882342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).