[(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

C21H25FN2OS — CID 155999880

IUPAC[(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
SMILESCc1ccsc1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C21H25FN2OS/c1-14-8-10-26-19(14)20(25)23-9-7-18-15(13-23)12-21(2,3)24(18)17-6-4-5-16(22)11-17/h4-6,8,10-11,15,18H,7,9,12-13H2,1-3H3/t15-,18+/m1/s1
InChIKeyBLFHQAHUDIANDN-QAPCUYQASA-N
MW372.51 g/mol
LogP4.72
Rot. Bonds2

About [(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

[(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 (PubChem CID 155999880) has the molecular formula C21H25FN2OS and a molecular weight of 372.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155999880
Molecular FormulaC21H25FN2OS
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC Name[(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
SMILESCc1ccsc1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1
InChIInChI=1S/C21H25FN2OS/c1-14-8-10-26-19(14)20(25)23-9-7-18-15(13-23)12-21(2,3)24(18)17-6-4-5-16(22)11-17/h4-6,8,10-11,15,18H,7,9,12-13H2,1-3H3/t15-,18+/m1/s1
InChIKeyBLFHQAHUDIANDN-QAPCUYQASA-N
XLogP4.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccsc1C(=O)N1CC[C@H]2[C@@H](C1)CC(C)(C)N2c1cccc(F)c1.
What is the InChIKey of [(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?
The InChIKey is BLFHQAHUDIANDN-QAPCUYQASA-N. The full InChI is InChI=1S/C21H25FN2OS/c1-14-8-10-26-19(14)20(25)23-9-7-18-15(13-23)12-21(2,3)24(18)17-6-4-5-16(22)11-17/h4-6,8,10-11,15,18H,7,9,12-13H2,1-3H3/t15-,18+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 372.51 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155999880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).