[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone

C23H26F2N2O — CID 155999244

IUPAC[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)cc1F
InChIInChI=1S/C23H26F2N2O/c1-15-6-7-16(13-19(15)25)22(28)26-12-4-5-20-21(26)14-23(2,3)27(20)18-10-8-17(24)9-11-18/h6-11,13,20-21H,4-5,12,14H2,1-3H3/t20-,21-/m0/s1
InChIKeyANDRJGSUPZPTJP-SFTDATJTSA-N
MW384.47 g/mol
LogP4.94
Rot. Bonds2

About [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone

[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 155999244) has the molecular formula C23H26F2N2O and a molecular weight of 384.47 g/mol. Its IUPAC name is [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID155999244
Molecular FormulaC23H26F2N2O
Molecular Weight384.47 g/mol
Exact Mass384.20
IUPAC Name[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)cc1F
InChIInChI=1S/C23H26F2N2O/c1-15-6-7-16(13-19(15)25)22(28)26-12-4-5-20-21(26)14-23(2,3)27(20)18-10-8-17(24)9-11-18/h6-11,13,20-21H,4-5,12,14H2,1-3H3/t20-,21-/m0/s1
InChIKeyANDRJGSUPZPTJP-SFTDATJTSA-N
XLogP4.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone with MolForge

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Related Compounds

[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone
CID 155999241
4-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-4-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 155999269
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-ethylbutan-1-one
CID 155999207
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-methoxypropan-1-one
CID 155999217
(3-fluoro-4-methylphenyl)-[(2R)-2-[(1S,2R,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]methanone
CID 125141199
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 155999197
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 95357681
[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(1-propylpyrazol-4-yl)methanone
CID 155999851
[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 155999796
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone (CID 155999244) is [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)cc1F.
What is the InChIKey of [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is ANDRJGSUPZPTJP-SFTDATJTSA-N. The full InChI is InChI=1S/C23H26F2N2O/c1-15-6-7-16(13-19(15)25)22(28)26-12-4-5-20-21(26)14-23(2,3)27(20)18-10-8-17(24)9-11-18/h6-11,13,20-21H,4-5,12,14H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone?
[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 384.47 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 155999244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).