7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one

C22H23F3N4O2 — CID 162370567

IUPAC7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCCOc1ccc(/N=C2\NC(=O)C(F)C3CCC(c4ccc(F)cc4F)N23)c(CC)n1
InChIInChI=1S/C22H23F3N4O2/c1-3-15-16(7-10-19(26-15)31-4-2)27-22-28-21(30)20(25)18-9-8-17(29(18)22)13-6-5-12(23)11-14(13)24/h5-7,10-11,17-18,20H,3-4,8-9H2,1-2H3,(H,27,28,30)
InChIKeyUHLUPNHEQIWDAT-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.98
Rot. Bonds5

About 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one

7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 162370567) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID162370567
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Name7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCCOc1ccc(/N=C2\NC(=O)C(F)C3CCC(c4ccc(F)cc4F)N23)c(CC)n1
InChIInChI=1S/C22H23F3N4O2/c1-3-15-16(7-10-19(26-15)31-4-2)27-22-28-21(30)20(25)18-9-8-17(29(18)22)13-6-5-12(23)11-14(13)24/h5-7,10-11,17-18,20H,3-4,8-9H2,1-2H3,(H,27,28,30)
InChIKeyUHLUPNHEQIWDAT-UHFFFAOYSA-N
XLogP3.98
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one with MolForge

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Related Compounds

5-(2,4-difluorophenyl)-6-(2,2-dimethylcyclopropyl)-4,6-diazaspiro[2.4]heptan-7-one
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CID 83269593
7-(2,4-difluorophenyl)-1-[(6-ethoxy-5-fluoro-2-methyl-3-pyridinyl)amino]-4-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421227
2-(2,4-difluorophenyl)-5-ethyl-5-methyl-3-(2-methylsulfanylethyl)imidazolidin-4-one
CID 83263534
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
2-(2,5-difluorophenyl)-5-ethoxy-1H-imidazo[4,5-b]pyridine
CID 79815768
3-(2,4-difluorophenyl)-2-methyloxiran-2-ol
CID 57033159
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CID 83254831
3-(cyclopropylmethyl)-2-(2,4-difluorophenyl)imidazolidin-4-one
CID 83251333
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713
1-[2-(diethylamino)ethyl]-5-(2,4-difluorophenyl)-4,5-dihydroimidazol-2-amine
CID 79501998
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CID 135989600

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (CID 162370567) is 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one is CCOc1ccc(/N=C2\NC(=O)C(F)C3CCC(c4ccc(F)cc4F)N23)c(CC)n1.
What is the InChIKey of 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is UHLUPNHEQIWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2/c1-3-15-16(7-10-19(26-15)31-4-2)27-22-28-21(30)20(25)18-9-8-17(29(18)22)13-6-5-12(23)11-14(13)24/h5-7,10-11,17-18,20H,3-4,8-9H2,1-2H3,(H,27,28,30).
What are the key properties of 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 432.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-1-[(6-ethoxy-2-ethyl-3-pyridinyl)imino]-4-fluoro-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 162370567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).