7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

C21H19F5N4O2 — CID 129227759

IUPAC7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)c2c(=O)n(CC(=O)N3CCC(F)C3)cnc21
InChIInChI=1S/C21H19F5N4O2/c1-2-28-9-14(12-3-4-16(23)15(7-12)21(24,25)26)18-19(28)27-11-30(20(18)32)10-17(31)29-6-5-13(22)8-29/h3-4,7,9,11,13H,2,5-6,8,10H2,1H3
InChIKeyDZVIYJROEJKHSS-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.61
Rot. Bonds4

About 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one

7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 129227759) has the molecular formula C21H19F5N4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID129227759
Molecular FormulaC21H19F5N4O2
Molecular Weight454.40 g/mol
Exact Mass454.14
IUPAC Name7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)c2c(=O)n(CC(=O)N3CCC(F)C3)cnc21
InChIInChI=1S/C21H19F5N4O2/c1-2-28-9-14(12-3-4-16(23)15(7-12)21(24,25)26)18-19(28)27-11-30(20(18)32)10-17(31)29-6-5-13(22)8-29/h3-4,7,9,11,13H,2,5-6,8,10H2,1H3
InChIKeyDZVIYJROEJKHSS-UHFFFAOYSA-N
XLogP3.61
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Plazinemdor
CID 146315728
2-(dipropylamino)-3,7-dimethyl-5-(2,4,6-trimethylphenyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
CID 11639510
2-(dibutylamino)-5-mesityl-3,7-dimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54580961
N-[(3S)-1-[(2R)-2-(4-Fluorophenyl)-2-methyl-1H,2H,3H-pyrrolo[2,3-b]lpyridine-5-carbonyl]-pyrrolidin-3-yl]-N-methylacetamide
CID 146430108
1-[(3S)-1-[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one
CID 146430109
N-[(3S)-1-[(2R)-2-(3-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146430127
1-[(3S)-1-[(2R)-2-(3-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridine-5-carbonyl]pyrrolidin-3-yl]pyrrolidin-2-one
CID 146430129
4-amino-2-cyclohexyl-7-[3-fluoro-4-[[(2R)-2-methylpyrrolidin-1-yl]methyl]phenyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 168280618
5-(2,4-bis(trifluoromethyl)phenyl)-2-(dipropylamino)-3,7-dimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54579975
5-(2,4-dimethylphenyl)-2-(dipropylamino)-3,7-dimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54580962
2-(diethylamino)-5-mesityl-3,7-dimethyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54582017
5-mesityl-3,7-dimethyl-2-(piperidin-1-yl)-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CID 54582962

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 129227759) is 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)c2c(=O)n(CC(=O)N3CCC(F)C3)cnc21.
What is the InChIKey of 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is DZVIYJROEJKHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2/c1-2-28-9-14(12-3-4-16(23)15(7-12)21(24,25)26)18-19(28)27-11-30(20(18)32)10-17(31)29-6-5-13(22)8-29/h3-4,7,9,11,13H,2,5-6,8,10H2,1H3.
What are the key properties of 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 454.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129227759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).