3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile

C25H23F2N3O — CID 165073075

IUPAC3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile
SMILESCC(F)(F)c1ccc(Cn2ccc3c(c2=O)CN(Cc2cccc(C#N)c2)CC3)cc1
InChIInChI=1S/C25H23F2N3O/c1-25(26,27)22-7-5-18(6-8-22)16-30-12-10-21-9-11-29(17-23(21)24(30)31)15-20-4-2-3-19(13-20)14-28/h2-8,10,12-13H,9,11,15-17H2,1H3
InChIKeyDQHTXLHWPJRLRL-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.44
Rot. Bonds5

About 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile

3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile (PubChem CID 165073075) has the molecular formula C25H23F2N3O and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile
PubChem CID165073075
Molecular FormulaC25H23F2N3O
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile
SMILESCC(F)(F)c1ccc(Cn2ccc3c(c2=O)CN(Cc2cccc(C#N)c2)CC3)cc1
InChIInChI=1S/C25H23F2N3O/c1-25(26,27)22-7-5-18(6-8-22)16-30-12-10-21-9-11-29(17-23(21)24(30)31)15-20-4-2-3-19(13-20)14-28/h2-8,10,12-13H,9,11,15-17H2,1H3
InChIKeyDQHTXLHWPJRLRL-UHFFFAOYSA-N
XLogP4.44
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 154694474
2,7-dibenzyl-6,8-dihydro-5H-2,7-naphthyridin-1-one
CID 171552374
3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114522523
6-[(3-ethynylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 164709165
3-[(5-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 70906125
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
6-benzyl-3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 157111806
6-benzyl-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 159067808
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
[1-[(3-cyanophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-3,6-dihydro-2H-pyridin-4-yl] cyanate
CID 154694398

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile?
The IUPAC name of 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile (CID 165073075) is 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile is CC(F)(F)c1ccc(Cn2ccc3c(c2=O)CN(Cc2cccc(C#N)c2)CC3)cc1.
What is the InChIKey of 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile?
The InChIKey is DQHTXLHWPJRLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O/c1-25(26,27)22-7-5-18(6-8-22)16-30-12-10-21-9-11-29(17-23(21)24(30)31)15-20-4-2-3-19(13-20)14-28/h2-8,10,12-13H,9,11,15-17H2,1H3.
What are the key properties of 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile?
3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile has a molecular weight of 419.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-oxo-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 165073075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).