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

C23H26F2N2O — CID 155999829

IUPAC1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone
SMILESCC1(C)C[C@H]2[C@H](CCCN2C(=O)Cc2cccc(F)c2)N1c1cccc(F)c1
InChIInChI=1S/C23H26F2N2O/c1-23(2)15-21-20(27(23)19-9-4-8-18(25)14-19)10-5-11-26(21)22(28)13-16-6-3-7-17(24)12-16/h3-4,6-9,12,14,20-21H,5,10-11,13,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyZUJWHUIQJNDQGE-SFTDATJTSA-N
MW384.47 g/mol
LogP4.56
Rot. Bonds3

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

1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 155999829) has the molecular formula C23H26F2N2O and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone
PubChem CID155999829
Molecular FormulaC23H26F2N2O
Molecular Weight384.47 g/mol
Exact Mass384.20
IUPAC Name1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone
SMILESCC1(C)C[C@H]2[C@H](CCCN2C(=O)Cc2cccc(F)c2)N1c1cccc(F)c1
InChIInChI=1S/C23H26F2N2O/c1-23(2)15-21-20(27(23)19-9-4-8-18(25)14-19)10-5-11-26(21)22(28)13-16-6-3-7-17(24)12-16/h3-4,6-9,12,14,20-21H,5,10-11,13,15H2,1-2H3/t20-,21-/m0/s1
InChIKeyZUJWHUIQJNDQGE-SFTDATJTSA-N
XLogP4.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 155999822
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864
[(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-(3-fluorophenyl)-1-[(2R)-2-piperidin-4-ylpyrrolidin-1-yl]ethanone
CID 93394778
2-(3-fluorophenyl)-1-(2-piperidin-4-ylpyrrolidin-1-yl)ethanone
CID 60979358
[(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
1-[2-(3-fluorophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069665
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
2-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 50747082
2-(3-fluorophenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627618
N-[6-[(3aS,7aS)-2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-6-oxohexyl]acetamide
CID 110157196
1-[2-(2-chloroethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 63393969

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone (CID 155999829) is 1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone is CC1(C)C[C@H]2[C@H](CCCN2C(=O)Cc2cccc(F)c2)N1c1cccc(F)c1.
What is the InChIKey of 1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is ZUJWHUIQJNDQGE-SFTDATJTSA-N. The full InChI is InChI=1S/C23H26F2N2O/c1-23(2)15-21-20(27(23)19-9-4-8-18(25)14-19)10-5-11-26(21)22(28)13-16-6-3-7-17(24)12-16/h3-4,6-9,12,14,20-21H,5,10-11,13,15H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of 1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone?
1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 384.47 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 155999829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).