4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C23H22FN5O — CID 169123482

IUPAC4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCc1ccc2c(n1)c(N1C[C@H]3CN(c4ccc(F)cc4)C[C@@H]3C1)c(C#N)c(=O)n2C
InChIInChI=1S/C23H22FN5O/c1-14-3-8-20-21(26-14)22(19(9-25)23(30)27(20)2)29-12-15-10-28(11-16(15)13-29)18-6-4-17(24)5-7-18/h3-8,15-16H,10-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyUGKKTSSAZVTKJM-HZPDHXFCSA-N
MW403.46 g/mol
LogP2.83
Rot. Bonds2

About 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile

4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 169123482) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
PubChem CID169123482
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
SMILESCc1ccc2c(n1)c(N1C[C@H]3CN(c4ccc(F)cc4)C[C@@H]3C1)c(C#N)c(=O)n2C
InChIInChI=1S/C23H22FN5O/c1-14-3-8-20-21(26-14)22(19(9-25)23(30)27(20)2)29-12-15-10-28(11-16(15)13-29)18-6-4-17(24)5-7-18/h3-8,15-16H,10-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyUGKKTSSAZVTKJM-HZPDHXFCSA-N
XLogP2.83
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile with MolForge

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Related Compounds

4-[(3aS,6aR)-2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123257
4-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123498
4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153384400
8-[(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-3-methylpiperidin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 171904345
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 146466219
4-[cyclohexyl(methyl)amino]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 175993662
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 159966062
4-[3,6-dimethyl-5-[N-methyl-4-(trifluoromethoxy)anilino]azocan-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123134
8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-cyano-N,N,5-trimethyl-6-oxo-1,5-naphthyridine-2-carboxamide
CID 150540665
8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466697
8-[(3R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466256

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 169123482) is 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile is Cc1ccc2c(n1)c(N1C[C@H]3CN(c4ccc(F)cc4)C[C@@H]3C1)c(C#N)c(=O)n2C.
What is the InChIKey of 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
The InChIKey is UGKKTSSAZVTKJM-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-14-3-8-20-21(26-14)22(19(9-25)23(30)27(20)2)29-12-15-10-28(11-16(15)13-29)18-6-4-17(24)5-7-18/h3-8,15-16H,10-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile?
4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 403.46 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 169123482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).