N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide

C25H26FN3O2 — CID 167607387

IUPACN-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
SMILESCCCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)C2=C1CN=C2C
InChIInChI=1S/C25H26FN3O2/c1-4-12-29-20-14-27-16(3)21(20)22(17-8-10-19(26)11-9-17)23(25(29)31)28-24(30)18-7-5-6-15(2)13-18/h5-11,13,22-23H,4,12,14H2,1-3H3,(H,28,30)/t22-,23-/m0/s1
InChIKeyKOKZDSKKZBFYHE-GOTSBHOMSA-N
MW419.50 g/mol
LogP4.00
Rot. Bonds5

About N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide

N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide (PubChem CID 167607387) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
PubChem CID167607387
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC NameN-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide
SMILESCCCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)C2=C1CN=C2C
InChIInChI=1S/C25H26FN3O2/c1-4-12-29-20-14-27-16(3)21(20)22(17-8-10-19(26)11-9-17)23(25(29)31)28-24(30)18-7-5-6-15(2)13-18/h5-11,13,22-23H,4,12,14H2,1-3H3,(H,28,30)/t22-,23-/m0/s1
InChIKeyKOKZDSKKZBFYHE-GOTSBHOMSA-N
XLogP4.00
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895828
N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 2097244
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 7610454
3-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CID 24245651
N-(diphenylmethyl)-2-[(4-fluorophenyl)formamido]acetamide
CID 18104758
N-[2-oxo-2-[[(1S,2R)-2-[(4-propan-2-ylphenyl)methylamino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 24801344
6-(4-fluoro-3-(4-(2-methyl-2-(methylamino)propanoyl)piperazine-1-carbonyl)benzyl)-4,5-dimethylpyridazin-3(2H)-one
CID 24822105
4-fluoro-N-(2-oxo-2-(phenyl(3-(trifluoromethyl)phenyl)methylamino)ethyl)benzamide
CID 24899995
4-fluoro-N-(2-oxo-2-(phenyl(m-tolyl)methylamino)ethyl)benzamide
CID 24900236
N-{[1-(4-Phenyl-cyclohexyl)-azetidin-3-ylcarbamoyl]-methyl}-3-trifluoromethyl-benzamide
CID 49763571
N-[1-[4-(4-fluorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 57889002
N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(2-phenylethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 122178128

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The IUPAC name of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide (CID 167607387) is N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The canonical SMILES for N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide is CCCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)C2=C1CN=C2C.
What is the InChIKey of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
The InChIKey is KOKZDSKKZBFYHE-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-4-12-29-20-14-27-16(3)21(20)22(17-8-10-19(26)11-9-17)23(25(29)31)28-24(30)18-7-5-6-15(2)13-18/h5-11,13,22-23H,4,12,14H2,1-3H3,(H,28,30)/t22-,23-/m0/s1.
What are the key properties of N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide?
N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide has a molecular weight of 419.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(4-fluorophenyl)-5-methyl-2-oxo-1-propyl-4,7-dihydro-3H-pyrrolo[3,4-b]pyridin-3-yl]-3-methylbenzamide is sourced from PubChem (CID 167607387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).