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

C24H28F2N2O — CID 155999979

IUPAC1-[(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
SMILESCc1cc(F)ccc1CC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C24H28F2N2O/c1-16-11-20(26)8-7-17(16)12-23(29)27-10-9-22-18(15-27)14-24(2,3)28(22)21-6-4-5-19(25)13-21/h4-8,11,13,18,22H,9-10,12,14-15H2,1-3H3/t18-,22+/m1/s1
InChIKeyCHKKQCZANYRSRL-GCJKJVERSA-N
MW398.50 g/mol
LogP4.72
Rot. Bonds3

About 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

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 (PubChem CID 155999979) 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]-2-(4-fluoro-2-methylphenyl)ethanone.

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]-2-(4-fluoro-2-methylphenyl)ethanone
PubChem CID155999979
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]-2-(4-fluoro-2-methylphenyl)ethanone
SMILESCc1cc(F)ccc1CC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C24H28F2N2O/c1-16-11-20(26)8-7-17(16)12-23(29)27-10-9-22-18(15-27)14-24(2,3)28(22)21-6-4-5-19(25)13-21/h4-8,11,13,18,22H,9-10,12,14-15H2,1-3H3/t18-,22+/m1/s1
InChIKeyCHKKQCZANYRSRL-GCJKJVERSA-N
XLogP4.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.72
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]-2-(4-fluoro-2-methylphenyl)ethanone with MolForge

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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]-2-(4-fluoro-2-methylphenyl)ethanone?
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]-2-(4-fluoro-2-methylphenyl)ethanone (CID 155999979) is 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.
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]-2-(4-fluoro-2-methylphenyl)ethanone?
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]-2-(4-fluoro-2-methylphenyl)ethanone is Cc1cc(F)ccc1CC(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(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]-2-(4-fluoro-2-methylphenyl)ethanone?
The InChIKey is CHKKQCZANYRSRL-GCJKJVERSA-N. The full InChI is InChI=1S/C24H28F2N2O/c1-16-11-20(26)8-7-17(16)12-23(29)27-10-9-22-18(15-27)14-24(2,3)28(22)21-6-4-5-19(25)13-21/h4-8,11,13,18,22H,9-10,12,14-15H2,1-3H3/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]-2-(4-fluoro-2-methylphenyl)ethanone?
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 has a molecular weight of 398.50 g/mol, XLogP of 4.72, 3 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]-2-(4-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 155999979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).