[5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C22H26FN5O — CID 69476542

IUPAC[5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC(N)c3cccc(F)c3)CC2C1
InChIInChI=1S/C22H26FN5O/c1-14-21(15(2)26-13-25-14)22(29)28-11-17-9-27(10-18(17)12-28)7-6-20(24)16-4-3-5-19(23)8-16/h3-5,8-9,13,18,20H,6-7,10-12,24H2,1-2H3
InChIKeyIOQJROWQZLNIMT-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.59
Rot. Bonds5

About [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 69476542) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
PubChem CID69476542
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name[5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC(N)c3cccc(F)c3)CC2C1
InChIInChI=1S/C22H26FN5O/c1-14-21(15(2)26-13-25-14)22(29)28-11-17-9-27(10-18(17)12-28)7-6-20(24)16-4-3-5-19(23)8-16/h3-5,8-9,13,18,20H,6-7,10-12,24H2,1-2H3
InChIKeyIOQJROWQZLNIMT-UHFFFAOYSA-N
XLogP2.59
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 68576363
(4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 68575634
(4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 68575841
N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide
CID 69146313
N-[3-[(3aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]-3-(methylsulfonylmethylamino)cyclobutane-1-carboxamide
CID 91210847
(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002
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
1-(3-fluorophenyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 62643218
1-(3-fluorophenyl)butan-1-amine;hydrochloride
CID 86262882
1-[3-amino-3-(3-fluorophenyl)propyl]-4-methylpiperidin-4-ol
CID 81114930
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-1-(3-fluorophenyl)propan-1-amine
CID 62643133
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)propan-1-amine
CID 62643280

Frequently Asked Questions

What is the IUPAC name of [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 69476542) is [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1ncnc(C)c1C(=O)N1CC2=CN(CCC(N)c3cccc(F)c3)CC2C1.
What is the InChIKey of [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is IOQJROWQZLNIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-14-21(15(2)26-13-25-14)22(29)28-11-17-9-27(10-18(17)12-28)7-6-20(24)16-4-3-5-19(23)8-16/h3-5,8-9,13,18,20H,6-7,10-12,24H2,1-2H3.
What are the key properties of [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 395.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 69476542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).