(4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

C16H17F3N2O2 — CID 120954932

IUPAC(4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)Cc2cc(F)c(F)cc2F)C1=O
InChIInChI=1S/C16H17F3N2O2/c1-20-8-14-10(16(20)23)3-2-4-21(14)15(22)6-9-5-12(18)13(19)7-11(9)17/h5,7,10,14H,2-4,6,8H2,1H3/t10-,14-/m1/s1
InChIKeyUQSDZYDOQIGLPA-QMTHXVAHSA-N
MW326.32 g/mol
LogP1.73
Rot. Bonds2

About (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 120954932) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID120954932
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name(4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2[C@@H](CCCN2C(=O)Cc2cc(F)c(F)cc2F)C1=O
InChIInChI=1S/C16H17F3N2O2/c1-20-8-14-10(16(20)23)3-2-4-21(14)15(22)6-9-5-12(18)13(19)7-11(9)17/h5,7,10,14H,2-4,6,8H2,1H3/t10-,14-/m1/s1
InChIKeyUQSDZYDOQIGLPA-QMTHXVAHSA-N
XLogP1.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4aR,7aS)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 136586378
2-[2-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]benzonitrile
CID 120954900
cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066963
(4aR,7aS)-6-methyl-N-(1-methyl-6-oxopyridazin-3-yl)-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 167805475
(4aR,7aS)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-6-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 120913787
2-[1-[2-(2,4-difluorophenyl)acetyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 84592445
(1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199395
(4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 154740554
(4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 136586377
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 120954932) is (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is CN1C[C@@H]2[C@@H](CCCN2C(=O)Cc2cc(F)c(F)cc2F)C1=O.
What is the InChIKey of (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UQSDZYDOQIGLPA-QMTHXVAHSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-20-8-14-10(16(20)23)3-2-4-21(14)15(22)6-9-5-12(18)13(19)7-11(9)17/h5,7,10,14H,2-4,6,8H2,1H3/t10-,14-/m1/s1.
What are the key properties of (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 326.32 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-methyl-1-[2-(2,4,5-trifluorophenyl)acetyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 120954932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).