(2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide

C23H22ClFN4O3 — CID 93135081

IUPAC(2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
SMILESCCN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN([C@@H](C)C(=O)Nc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H22ClFN4O3/c1-3-28-18-12-29(13(2)21(30)26-15-10-8-14(25)9-11-15)22(31)19(18)20(27-23(28)32)16-6-4-5-7-17(16)24/h4-11,13,20H,3,12H2,1-2H3,(H,26,30)(H,27,32)/t13-,20-/m0/s1
InChIKeyJIEBXJJYCWYOLR-RBZFPXEDSA-N
MW456.91 g/mol
LogP3.69
Rot. Bonds5

About (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide

(2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 93135081) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
PubChem CID93135081
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name(2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
SMILESCCN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN([C@@H](C)C(=O)Nc1ccc(F)cc1)C2=O
InChIInChI=1S/C23H22ClFN4O3/c1-3-28-18-12-29(13(2)21(30)26-15-10-8-14(25)9-11-15)22(31)19(18)20(27-23(28)32)16-6-4-5-7-17(16)24/h4-11,13,20H,3,12H2,1-2H3,(H,26,30)(H,27,32)/t13-,20-/m0/s1
InChIKeyJIEBXJJYCWYOLR-RBZFPXEDSA-N
XLogP3.69
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide with MolForge

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Related Compounds

(2R)-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 93004837
2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 46075707
(2R)-2-[(4R)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 93004835
(2S)-2-[(4S)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(furan-2-ylmethyl)propanamide
CID 93135078
(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide
CID 93135130
(2S)-2-[(4S)-4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methoxyethyl)propanamide
CID 93004995
(2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide
CID 93134809
3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide
CID 42873883
2-[1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 42818706
(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 93134777
(2S)-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)-3-phenylpropanamide
CID 93004318
(2R)-2-[(4R)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 98184361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide (CID 93135081) is (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide is CCN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN([C@@H](C)C(=O)Nc1ccc(F)cc1)C2=O.
What is the InChIKey of (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is JIEBXJJYCWYOLR-RBZFPXEDSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-3-28-18-12-29(13(2)21(30)26-15-10-8-14(25)9-11-15)22(31)19(18)20(27-23(28)32)16-6-4-5-7-17(16)24/h4-11,13,20H,3,12H2,1-2H3,(H,26,30)(H,27,32)/t13-,20-/m0/s1.
What are the key properties of (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide?
(2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 456.91 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-4-(2-chlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 93135081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).