4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

C22H19F2N5O2 — CID 166611547

IUPAC4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CC(N)C3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C22H19F2N5O2/c1-31-20-5-4-13(6-19(20)24)17-11-29(12-21(30)28-9-16(26)10-28)27-22(17)14-2-3-15(8-25)18(23)7-14/h2-7,11,16H,9-10,12,26H2,1H3
InChIKeySODDFQCWNNSGLF-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.55
Rot. Bonds5

About 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 166611547) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID166611547
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2cn(CC(=O)N3CC(N)C3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C22H19F2N5O2/c1-31-20-5-4-13(6-19(20)24)17-11-29(12-21(30)28-9-16(26)10-28)27-22(17)14-2-3-15(8-25)18(23)7-14/h2-7,11,16H,9-10,12,26H2,1H3
InChIKeySODDFQCWNNSGLF-UHFFFAOYSA-N
XLogP2.55
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 166611547) is 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is COc1ccc(-c2cn(CC(=O)N3CC(N)C3)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is SODDFQCWNNSGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-31-20-5-4-13(6-19(20)24)17-11-29(12-21(30)28-9-16(26)10-28)27-22(17)14-2-3-15(8-25)18(23)7-14/h2-7,11,16H,9-10,12,26H2,1H3.
What are the key properties of 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 423.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166611547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).