1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone

C22H26FN3O — CID 92561629

IUPAC1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2Cc1cccc(C)n1
InChIInChI=1S/C22H26FN3O/c1-15-5-3-6-19(24-15)13-25-14-20(17-8-10-18(23)11-9-17)22-21(25)7-4-12-26(22)16(2)27/h3,5-6,8-11,20-22H,4,7,12-14H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyDZAOSZIEWRNXOZ-YPAWHYETSA-N
MW367.47 g/mol
LogP3.51
Rot. Bonds3

About 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone

1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone (PubChem CID 92561629) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
PubChem CID92561629
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2Cc1cccc(C)n1
InChIInChI=1S/C22H26FN3O/c1-15-5-3-6-19(24-15)13-25-14-20(17-8-10-18(23)11-9-17)22-21(25)7-4-12-26(22)16(2)27/h3,5-6,8-11,20-22H,4,7,12-14H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyDZAOSZIEWRNXOZ-YPAWHYETSA-N
XLogP3.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone with MolForge

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Related Compounds

1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(2-methylpyrazole-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549398
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-(3-methoxybenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone
CID 92549390
(3R,3aS,9aR)-3-(3-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136071
(3aS,6aR)-N,N-dimethyl-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 125220159
1-(4-fluorobenzoyl)-N-[(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxamide
CID 87041460
1-[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]ethanone
CID 102538999
4-fluoro-N-[[4-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 42864074
(2S,3S,6S)-3-(4-fluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133119621
[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
CID 118754330
4-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 114351745
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102785835
1-[1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321893

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone (CID 92561629) is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The canonical SMILES for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone is CC(=O)N1CCC[C@@H]2[C@H]1[C@@H](c1ccc(F)cc1)CN2Cc1cccc(C)n1.
What is the InChIKey of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
The InChIKey is DZAOSZIEWRNXOZ-YPAWHYETSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-15-5-3-6-19(24-15)13-25-14-20(17-8-10-18(23)11-9-17)22-21(25)7-4-12-26(22)16(2)27/h3,5-6,8-11,20-22H,4,7,12-14H2,1-2H3/t20-,21-,22-/m1/s1.
What are the key properties of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone?
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 92561629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).