1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile

C22H20FN5O — CID 59391437

IUPAC1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCN(c3ccccn3)CC2)ccn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H20FN5O/c23-18-6-4-17(5-7-18)16-28-10-8-20(19(15-24)22(28)29)26-11-13-27(14-12-26)21-3-1-2-9-25-21/h1-10H,11-14,16H2
InChIKeyKNRXACHUBRTVFC-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.63
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile

1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 59391437) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile
PubChem CID59391437
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile
SMILESN#Cc1c(N2CCN(c3ccccn3)CC2)ccn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H20FN5O/c23-18-6-4-17(5-7-18)16-28-10-8-20(19(15-24)22(28)29)26-11-13-27(14-12-26)21-3-1-2-9-25-21/h1-10H,11-14,16H2
InChIKeyKNRXACHUBRTVFC-UHFFFAOYSA-N
XLogP2.63
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 17071833
1-[2-(chloromethyl)-4-fluorophenyl]-4-pyridin-2-ylpiperazine
CID 43313513
1-pyridin-2-yl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 763101
3-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 63087366
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750
2-(4-fluorophenyl)-N-[3-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 26275783
[5-(4-fluorophenyl)furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51193185
2-[(4-fluorophenyl)methyl]isoquinolin-1-one
CID 9354445
1-[(4-iodophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 65477740
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 17376667
N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219364

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile (CID 59391437) is 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile is N#Cc1c(N2CCN(c3ccccn3)CC2)ccn(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile?
The InChIKey is KNRXACHUBRTVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c23-18-6-4-17(5-7-18)16-28-10-8-20(19(15-24)22(28)29)26-11-13-27(14-12-26)21-3-1-2-9-25-21/h1-10H,11-14,16H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile?
1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 389.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 59391437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).