3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

C22H23FN6O — CID 134431149

IUPAC3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCNc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C#N)cc3F)nn12
InChIInChI=1S/C22H23FN6O/c1-14-6-4-3-5-9-28(14)22(30)19-12-20(25-2)29-21(26-19)11-18(27-29)16-8-7-15(13-24)10-17(16)23/h7-8,10-12,14,25H,3-6,9H2,1-2H3
InChIKeyGOFFWOLCADVRLB-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.85
Rot. Bonds3

About 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 134431149) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
PubChem CID134431149
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCNc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C#N)cc3F)nn12
InChIInChI=1S/C22H23FN6O/c1-14-6-4-3-5-9-28(14)22(30)19-12-20(25-2)29-21(26-19)11-18(27-29)16-8-7-15(13-24)10-17(16)23/h7-8,10-12,14,25H,3-6,9H2,1-2H3
InChIKeyGOFFWOLCADVRLB-UHFFFAOYSA-N
XLogP3.85
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 134431149) is 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is CNc1cc(C(=O)N2CCCCCC2C)nc2cc(-c3ccc(C#N)cc3F)nn12.
What is the InChIKey of 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is GOFFWOLCADVRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-14-6-4-3-5-9-28(14)22(30)19-12-20(25-2)29-21(26-19)11-18(27-29)16-8-7-15(13-24)10-17(16)23/h7-8,10-12,14,25H,3-6,9H2,1-2H3.
What are the key properties of 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 406.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[7-(methylamino)-5-(2-methylazepane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 134431149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).