3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid

C23H28FN5O3 — CID 69147469

IUPAC3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCCN(C(=O)O)c3cccc(F)c3)CC2C1
InChIInChI=1S/C23H28FN5O3/c1-15-21(16(2)26-14-25-15)22(30)28-12-17-10-27(11-18(17)13-28)7-4-8-29(23(31)32)20-6-3-5-19(24)9-20/h3,5-6,9,14,17-18H,4,7-8,10-13H2,1-2H3,(H,31,32)
InChIKeyFWYISQNXPULLNU-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.81
Rot. Bonds6

About 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid

3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid (PubChem CID 69147469) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid.

Molecular Properties

Compound Name3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid
PubChem CID69147469
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid
SMILESCc1ncnc(C)c1C(=O)N1CC2CN(CCCN(C(=O)O)c3cccc(F)c3)CC2C1
InChIInChI=1S/C23H28FN5O3/c1-15-21(16(2)26-14-25-15)22(30)28-12-17-10-27(11-18(17)13-28)7-4-8-29(23(31)32)20-6-3-5-19(24)9-20/h3,5-6,9,14,17-18H,4,7-8,10-13H2,1-2H3,(H,31,32)
InChIKeyFWYISQNXPULLNU-UHFFFAOYSA-N
XLogP2.81
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid 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

(4,6-dimethylpyrimidin-5-yl)-[2-(3-phenylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 68578742
2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]-2-oxopyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 24880106
4-[[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 24880950
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]pyrrolidine-3-carboxamide
CID 90730983
(1-methylsulfonylpiperidin-4-yl) N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69149516
[1-(cyclopropanecarbonyl)pyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69148754
tert-butyl 2-[4-[(3-chloro-4-methylphenyl)-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamoyl]piperidin-1-yl]acetate
CID 24880877
N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]-1,2-oxazole-5-carboxamide
CID 91045490
[1-(2-amino-3-methylbutanoyl)piperidin-4-yl] N-(3-chloro-4-methylphenyl)-N-[3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]carbamate
CID 69150523
[2-[3-(4-chloro-3-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 69262519
N-(3-chloro-4-methylphenyl)-N-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-1-carboxamide
CID 91284722
1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea
CID 69146978

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid?
The IUPAC name of 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid (CID 69147469) is 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid.
What is the SMILES notation for 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid?
The canonical SMILES for 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid is Cc1ncnc(C)c1C(=O)N1CC2CN(CCCN(C(=O)O)c3cccc(F)c3)CC2C1.
What is the InChIKey of 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid?
The InChIKey is FWYISQNXPULLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-15-21(16(2)26-14-25-15)22(30)28-12-17-10-27(11-18(17)13-28)7-4-8-29(23(31)32)20-6-3-5-19(24)9-20/h3,5-6,9,14,17-18H,4,7-8,10-13H2,1-2H3,(H,31,32).
What are the key properties of 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid?
3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid has a molecular weight of 441.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid is sourced from PubChem (CID 69147469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).