1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one

C24H28F2N2O — CID 155999949

IUPAC1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCC1(C)C[C@@H]2CN(C(=O)CCc3ccccc3F)CC[C@@H]2N1c1cccc(F)c1
InChIInChI=1S/C24H28F2N2O/c1-24(2)15-18-16-27(23(29)11-10-17-6-3-4-9-21(17)26)13-12-22(18)28(24)20-8-5-7-19(25)14-20/h3-9,14,18,22H,10-13,15-16H2,1-2H3/t18-,22+/m1/s1
InChIKeyVYLNQUJYCDYDLX-GCJKJVERSA-N
MW398.50 g/mol
LogP4.80
Rot. Bonds4

About 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one

1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one (PubChem CID 155999949) has the molecular formula C24H28F2N2O and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one
PubChem CID155999949
Molecular FormulaC24H28F2N2O
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one
SMILESCC1(C)C[C@@H]2CN(C(=O)CCc3ccccc3F)CC[C@@H]2N1c1cccc(F)c1
InChIInChI=1S/C24H28F2N2O/c1-24(2)15-18-16-27(23(29)11-10-17-6-3-4-9-21(17)26)13-12-22(18)28(24)20-8-5-7-19(25)14-20/h3-9,14,18,22H,10-13,15-16H2,1-2H3/t18-,22+/m1/s1
InChIKeyVYLNQUJYCDYDLX-GCJKJVERSA-N
XLogP4.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one 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

1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-methoxypropan-1-one
CID 155999886
1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 155999979
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,5-difluorophenyl)methanone
CID 155999867
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone
CID 155999880
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 155999940
1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
CID 155999395
1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone
CID 155999295
3-(2-fluorophenyl)-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 94133767
3-(2-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666015
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
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
N-[1-[3-(2-fluorophenyl)propanoyl]piperidin-4-yl]-2-methylpropanamide
CID 110822692

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one (CID 155999949) is 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one is CC1(C)C[C@@H]2CN(C(=O)CCc3ccccc3F)CC[C@@H]2N1c1cccc(F)c1.
What is the InChIKey of 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one?
The InChIKey is VYLNQUJYCDYDLX-GCJKJVERSA-N. The full InChI is InChI=1S/C24H28F2N2O/c1-24(2)15-18-16-27(23(29)11-10-17-6-3-4-9-21(17)26)13-12-22(18)28(24)20-8-5-7-19(25)14-20/h3-9,14,18,22H,10-13,15-16H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one?
1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one has a molecular weight of 398.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 155999949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).