[(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

C21H26FN3OS — CID 155999918

IUPAC[(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
SMILESCc1nc(C)c(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)s1
InChIInChI=1S/C21H26FN3OS/c1-13-19(27-14(2)23-13)20(26)24-9-8-18-15(12-24)11-21(3,4)25(18)17-7-5-6-16(22)10-17/h5-7,10,15,18H,8-9,11-12H2,1-4H3/t15-,18+/m1/s1
InChIKeyRIMJVKLKPUUOIE-QAPCUYQASA-N
MW387.52 g/mol
LogP4.42
Rot. Bonds2

About [(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

[(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 (PubChem CID 155999918) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 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]-(2,4-dimethyl-1,3-thiazol-5-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]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID155999918
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name[(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
SMILESCc1nc(C)c(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)s1
InChIInChI=1S/C21H26FN3OS/c1-13-19(27-14(2)23-13)20(26)24-9-8-18-15(12-24)11-21(3,4)25(18)17-7-5-6-16(22)10-17/h5-7,10,15,18H,8-9,11-12H2,1-4H3/t15-,18+/m1/s1
InChIKeyRIMJVKLKPUUOIE-QAPCUYQASA-N
XLogP4.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 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]-(2,4-dimethyl-1,3-thiazol-5-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]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 155999918) is [(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.
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]-(2,4-dimethyl-1,3-thiazol-5-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]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2cccc(F)c2)s1.
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]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is RIMJVKLKPUUOIE-QAPCUYQASA-N. The full InChI is InChI=1S/C21H26FN3OS/c1-13-19(27-14(2)23-13)20(26)24-9-8-18-15(12-24)11-21(3,4)25(18)17-7-5-6-16(22)10-17/h5-7,10,15,18H,8-9,11-12H2,1-4H3/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]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[(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 has a molecular weight of 387.52 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 155999918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).