2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C21H14F5N3O2 — CID 159123774

IUPAC2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc([C@H](O)C(F)(F)F)cc3)c21
InChIInChI=1S/C21H14F5N3O2/c22-12-2-1-3-13(23)16(12)19-28-14(17-15(29-19)9-27-20(17)31)8-10-4-6-11(7-5-10)18(30)21(24,25)26/h1-7,18,30H,8-9H2,(H,27,31)/t18-/m0/s1
InChIKeyKGAIPUSWLONDQX-SFHVURJKSA-N
MW435.35 g/mol
LogP3.85
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 159123774) has the molecular formula C21H14F5N3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID159123774
Molecular FormulaC21H14F5N3O2
Molecular Weight435.35 g/mol
Exact Mass435.10
IUPAC Name2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc([C@H](O)C(F)(F)F)cc3)c21
InChIInChI=1S/C21H14F5N3O2/c22-12-2-1-3-13(23)16(12)19-28-14(17-15(29-19)9-27-20(17)31)8-10-4-6-11(7-5-10)18(30)21(24,25)26/h1-7,18,30H,8-9H2,(H,27,31)/t18-/m0/s1
InChIKeyKGAIPUSWLONDQX-SFHVURJKSA-N
XLogP3.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid
CID 147807966
(2R)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid
CID 157239592
4-[(4-chlorophenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 149323256
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
CID 157410146
4-[[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 147263794
2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide
CID 149359079
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide
CID 140689215
(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 140736319
4-amino-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347986
2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-(1-hydroxypropylamino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 129064859
2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 145146716
2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 146919244

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 159123774) is 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc([C@H](O)C(F)(F)F)cc3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is KGAIPUSWLONDQX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H14F5N3O2/c22-12-2-1-3-13(23)16(12)19-28-14(17-15(29-19)9-27-20(17)31)8-10-4-6-11(7-5-10)18(30)21(24,25)26/h1-7,18,30H,8-9H2,(H,27,31)/t18-/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 435.35 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 159123774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).