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

C22H24F2N2O — CID 155999241

IUPAC[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone
SMILESCC1(C)C[C@H]2[C@H](CCCN2C(=O)c2ccccc2F)N1c1ccc(F)cc1
InChIInChI=1S/C22H24F2N2O/c1-22(2)14-20-19(26(22)16-11-9-15(23)10-12-16)8-5-13-25(20)21(27)17-6-3-4-7-18(17)24/h3-4,6-7,9-12,19-20H,5,8,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyWJDKRUMMMYLSSJ-PMACEKPBSA-N
MW370.44 g/mol
LogP4.63
Rot. Bonds2

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

[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone (PubChem CID 155999241) has the molecular formula C22H24F2N2O and a molecular weight of 370.44 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]-(2-fluorophenyl)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]-(2-fluorophenyl)methanone
PubChem CID155999241
Molecular FormulaC22H24F2N2O
Molecular Weight370.44 g/mol
Exact Mass370.19
IUPAC Name[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone
SMILESCC1(C)C[C@H]2[C@H](CCCN2C(=O)c2ccccc2F)N1c1ccc(F)cc1
InChIInChI=1S/C22H24F2N2O/c1-22(2)14-20-19(26(22)16-11-9-15(23)10-12-16)8-5-13-25(20)21(27)17-6-3-4-7-18(17)24/h3-4,6-7,9-12,19-20H,5,8,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyWJDKRUMMMYLSSJ-PMACEKPBSA-N
XLogP4.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.63
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]-(2-fluorophenyl)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]-(3-fluoro-4-methylphenyl)methanone
CID 155999244
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
[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 155999258
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
(2-fluorophenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60978270
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
(2-fluorophenyl)-[2-(2-hydroxycyclopentyl)piperidin-1-yl]methanone
CID 79537046
[(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
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
1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 60659210
1-(2-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 61051030

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]-(2-fluorophenyl)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]-(2-fluorophenyl)methanone (CID 155999241) is [(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)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]-(2-fluorophenyl)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]-(2-fluorophenyl)methanone is CC1(C)C[C@H]2[C@H](CCCN2C(=O)c2ccccc2F)N1c1ccc(F)cc1.
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]-(2-fluorophenyl)methanone?
The InChIKey is WJDKRUMMMYLSSJ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24F2N2O/c1-22(2)14-20-19(26(22)16-11-9-15(23)10-12-16)8-5-13-25(20)21(27)17-6-3-4-7-18(17)24/h3-4,6-7,9-12,19-20H,5,8,13-14H2,1-2H3/t19-,20-/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]-(2-fluorophenyl)methanone?
[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-(2-fluorophenyl)methanone has a molecular weight of 370.44 g/mol, XLogP of 4.63, 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]-(2-fluorophenyl)methanone is sourced from PubChem (CID 155999241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).