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

C20H23FN2OS — CID 155999302

IUPAC[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone
SMILESCC1(C)C[C@@H]2CN(C(=O)c3cccs3)CC[C@@H]2N1c1ccc(F)cc1
InChIInChI=1S/C20H23FN2OS/c1-20(2)12-14-13-22(19(24)18-4-3-11-25-18)10-9-17(14)23(20)16-7-5-15(21)6-8-16/h3-8,11,14,17H,9-10,12-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyACVDJKCSYZMXRN-PBHICJAKSA-N
MW358.48 g/mol
LogP4.41
Rot. Bonds2

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

[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone (PubChem CID 155999302) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone
PubChem CID155999302
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone
SMILESCC1(C)C[C@@H]2CN(C(=O)c3cccs3)CC[C@@H]2N1c1ccc(F)cc1
InChIInChI=1S/C20H23FN2OS/c1-20(2)12-14-13-22(19(24)18-4-3-11-25-18)10-9-17(14)23(20)16-7-5-15(21)6-8-16/h3-8,11,14,17H,9-10,12-13H2,1-2H3/t14-,17+/m1/s1
InChIKeyACVDJKCSYZMXRN-PBHICJAKSA-N
XLogP4.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(1-phenylcyclopropyl)methanone
CID 155999323
[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 155999364
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(4-methylphenyl)methanone
CID 155999879
(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(thiophene-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42451313
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 155999918
[3-(methylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 119413673
[3-(methylaminomethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 63263775
[2-(4-fluorophenyl)morpholin-4-yl]-thiophen-2-ylmethanone
CID 42949369
N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 34152158
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(thiophen-2-yl)methanone
CID 66212768
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 73440059

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone (CID 155999302) is [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone is CC1(C)C[C@@H]2CN(C(=O)c3cccs3)CC[C@@H]2N1c1ccc(F)cc1.
What is the InChIKey of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone?
The InChIKey is ACVDJKCSYZMXRN-PBHICJAKSA-N. The full InChI is InChI=1S/C20H23FN2OS/c1-20(2)12-14-13-22(19(24)18-4-3-11-25-18)10-9-17(14)23(20)16-7-5-15(21)6-8-16/h3-8,11,14,17H,9-10,12-13H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone?
[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone has a molecular weight of 358.48 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 155999302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).