4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile

C26H27FN4O2 — CID 163864967

IUPAC4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile
SMILESCCOc1ccc(C2=C(c3ccc(C#N)c(F)c3)N/C(=N/C[C@H]3CCNC3)C(=O)C2C)cc1
InChIInChI=1S/C26H27FN4O2/c1-3-33-21-8-6-18(7-9-21)23-16(2)25(32)26(30-15-17-10-11-29-14-17)31-24(23)19-4-5-20(13-28)22(27)12-19/h4-9,12,16-17,29H,3,10-11,14-15H2,1-2H3,(H,30,31)/t16?,17-/m0/s1
InChIKeyPFVXIWIIFQEAAU-DJNXLDHESA-N
MW446.53 g/mol
LogP3.78
Rot. Bonds6

About 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile

4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile (PubChem CID 163864967) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile
PubChem CID163864967
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile
SMILESCCOc1ccc(C2=C(c3ccc(C#N)c(F)c3)N/C(=N/C[C@H]3CCNC3)C(=O)C2C)cc1
InChIInChI=1S/C26H27FN4O2/c1-3-33-21-8-6-18(7-9-21)23-16(2)25(32)26(30-15-17-10-11-29-14-17)31-24(23)19-4-5-20(13-28)22(27)12-19/h4-9,12,16-17,29H,3,10-11,14-15H2,1-2H3,(H,30,31)/t16?,17-/m0/s1
InChIKeyPFVXIWIIFQEAAU-DJNXLDHESA-N
XLogP3.78
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-ethoxyphenyl)-4-methyl-6-oxo-7-[[(3S)-pyrrolidin-3-yl]methylimino]-4,5-dihydro-1H-azepin-2-yl]-2-fluorobenzonitrile
CID 146630145
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methoxy]-3-pyridinyl]benzonitrile
CID 129130560
(3R)-3-[(4-ethoxyphenoxy)methyl]pyrrolidine
CID 86321325
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 118491603
3-[(4-ethoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830321
2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 167896040
4-[[4-(4-ethoxyphenyl)-2,6-difluorophenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 20654242
4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 169102660
2-fluoro-4-pyrrolidin-3-yloxybenzonitrile
CID 107923350
2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
CID 107923342
2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile
CID 129115545
4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile
CID 146626794

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile (CID 163864967) is 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile is CCOc1ccc(C2=C(c3ccc(C#N)c(F)c3)N/C(=N/C[C@H]3CCNC3)C(=O)C2C)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile?
The InChIKey is PFVXIWIIFQEAAU-DJNXLDHESA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-3-33-21-8-6-18(7-9-21)23-16(2)25(32)26(30-15-17-10-11-29-14-17)31-24(23)19-4-5-20(13-28)22(27)12-19/h4-9,12,16-17,29H,3,10-11,14-15H2,1-2H3,(H,30,31)/t16?,17-/m0/s1.
What are the key properties of 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile?
4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile has a molecular weight of 446.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylimino]-1,4-dihydropyridin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 163864967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).