[2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone

C20H18F4N4O — CID 144720476

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
SMILESC=N/C(=C\C=C/C)n1cnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C20H18F4N4O/c1-3-4-8-17(25-2)28-12-26-15-11-27(10-9-16(15)28)19(29)13-6-5-7-14(18(13)21)20(22,23)24/h3-8,12H,2,9-11H2,1H3/b4-3-,17-8+
InChIKeyLVPHAFVJEQRMSC-KPSCCLJGSA-N
MW406.38 g/mol
LogP4.31
Rot. Bonds4

About [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone

[2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 144720476) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
PubChem CID144720476
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
SMILESC=N/C(=C\C=C/C)n1cnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C20H18F4N4O/c1-3-4-8-17(25-2)28-12-26-15-11-27(10-9-16(15)28)19(29)13-6-5-7-14(18(13)21)20(22,23)24/h3-8,12H,2,9-11H2,1H3/b4-3-,17-8+
InChIKeyLVPHAFVJEQRMSC-KPSCCLJGSA-N
XLogP4.31
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-3-(trifluoromethyl)phenyl]-[1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 86270816
[2-fluoro-3-(trifluoromethyl)phenyl]-(1-pyrazin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone
CID 86271307
(3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
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(4-ethylpiperazin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79884120
[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 129152857
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 79885901
[2-fluoro-3-(trifluoromethyl)phenyl]-(1,4-thiazepan-4-yl)methanone
CID 79885102
(2-fluoro-3-methylphenyl)-(1-pyridin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl)methanone
CID 90452380
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532722
[2-chloro-3-(trifluoromethyl)phenyl]-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methanone
CID 129153076
[2-fluoro-3-(trifluoromethyl)phenyl]-[(4S)-4-methyl-1-(6-methyl-2-pyridinyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90459860

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone (CID 144720476) is [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone is C=N/C(=C\C=C/C)n1cnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is LVPHAFVJEQRMSC-KPSCCLJGSA-N. The full InChI is InChI=1S/C20H18F4N4O/c1-3-4-8-17(25-2)28-12-26-15-11-27(10-9-16(15)28)19(29)13-6-5-7-14(18(13)21)20(22,23)24/h3-8,12H,2,9-11H2,1H3/b4-3-,17-8+.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 406.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-[1-[(1E,3Z)-1-(methylideneamino)penta-1,3-dienyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 144720476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).