1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one

C21H25FN2OS — CID 92585510

IUPAC1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C21H25FN2OS/c1-2-21(25)24-13-18(16-3-5-17(22)6-4-16)19-12-23(9-7-20(19)24)11-15-8-10-26-14-15/h3-6,8,10,14,18-20H,2,7,9,11-13H2,1H3/t18-,19-,20-/m1/s1
InChIKeyCOCDWLASLFUSME-VAMGGRTRSA-N
MW372.51 g/mol
LogP4.11
Rot. Bonds4

About 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one

1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one (PubChem CID 92585510) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
PubChem CID92585510
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C21H25FN2OS/c1-2-21(25)24-13-18(16-3-5-17(22)6-4-16)19-12-23(9-7-20(19)24)11-15-8-10-26-14-15/h3-6,8,10,14,18-20H,2,7,9,11-13H2,1H3/t18-,19-,20-/m1/s1
InChIKeyCOCDWLASLFUSME-VAMGGRTRSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]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

[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]-(2-thienyl)methanone
CID 489822
1-benzyl-N-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 24980824
(4S,9aS)-4-phenyl-4,5,7,8,9,9a-hexahydrothieno[2,3-g]indolizine;hydrobromide
CID 54584696
Thiophene-2-carboxylic acid [1-(3,3-diphenyl-propyl)-piperidin-4-yl]-methyl-amide
CID 44392078
2-(2-methylbutylamino)-1-[4-(3-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 71738783
1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-3-piperidinecarboxamide
CID 24817119
(4R,5R)-5-(Fluoro-thiophen-2-yl-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398130
1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 44448393
2-methyl-1-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 57325764
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 122392531
1-[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 127021695
1-[7-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 44210519

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one (CID 92585510) is 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one is CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccsc3)CC[C@H]21.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one?
The InChIKey is COCDWLASLFUSME-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-2-21(25)24-13-18(16-3-5-17(22)6-4-16)19-12-23(9-7-20(19)24)11-15-8-10-26-14-15/h3-6,8,10,14,18-20H,2,7,9,11-13H2,1H3/t18-,19-,20-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one?
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one has a molecular weight of 372.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one is sourced from PubChem (CID 92585510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).