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

C22H23F3N2O — CID 155999867

IUPAC[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,5-difluorophenyl)methanone
SMILESCC1(C)C[C@@H]2CN(C(=O)c3cc(F)ccc3F)CC[C@@H]2N1c1cccc(F)c1
InChIInChI=1S/C22H23F3N2O/c1-22(2)12-14-13-26(21(28)18-11-16(24)6-7-19(18)25)9-8-20(14)27(22)17-5-3-4-15(23)10-17/h3-7,10-11,14,20H,8-9,12-13H2,1-2H3/t14-,20+/m1/s1
InChIKeyALLJBUSYROCMGQ-VLIAUNLRSA-N
MW388.43 g/mol
LogP4.62
Rot. Bonds2

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

[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,5-difluorophenyl)methanone (PubChem CID 155999867) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 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]-(2,5-difluorophenyl)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]-(2,5-difluorophenyl)methanone
PubChem CID155999867
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,5-difluorophenyl)methanone
SMILESCC1(C)C[C@@H]2CN(C(=O)c3cc(F)ccc3F)CC[C@@H]2N1c1cccc(F)c1
InChIInChI=1S/C22H23F3N2O/c1-22(2)12-14-13-26(21(28)18-11-16(24)6-7-19(18)25)9-8-20(14)27(22)17-5-3-4-15(23)10-17/h3-7,10-11,14,20H,8-9,12-13H2,1-2H3/t14-,20+/m1/s1
InChIKeyALLJBUSYROCMGQ-VLIAUNLRSA-N
XLogP4.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 155999940
[(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
[(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
1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 155999979
[(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
1-[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(2-fluorophenyl)propan-1-one
CID 155999949
[(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
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102961379
(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102962015
[(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
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-2-piperidin-1-ylethanone
CID 155999295

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]-(2,5-difluorophenyl)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]-(2,5-difluorophenyl)methanone (CID 155999867) is [(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,5-difluorophenyl)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]-(2,5-difluorophenyl)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]-(2,5-difluorophenyl)methanone is CC1(C)C[C@@H]2CN(C(=O)c3cc(F)ccc3F)CC[C@@H]2N1c1cccc(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]-(2,5-difluorophenyl)methanone?
The InChIKey is ALLJBUSYROCMGQ-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-22(2)12-14-13-26(21(28)18-11-16(24)6-7-19(18)25)9-8-20(14)27(22)17-5-3-4-15(23)10-17/h3-7,10-11,14,20H,8-9,12-13H2,1-2H3/t14-,20+/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]-(2,5-difluorophenyl)methanone?
[(3aR,7aS)-1-(3-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 388.43 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 155999867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).