1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone

C27H26FN3O2 — CID 92574091

IUPAC1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccc1
InChIInChI=1S/C27H26FN3O2/c28-22-10-8-20(9-11-22)23-18-31(27(33)21-6-2-1-3-7-21)25-12-14-30(17-24(23)25)26(32)15-19-5-4-13-29-16-19/h1-11,13,16,23-25H,12,14-15,17-18H2/t23-,24-,25-/m0/s1
InChIKeyRBAARTSGXYQPSG-SDHOMARFSA-N
MW443.52 g/mol
LogP3.92
Rot. Bonds4

About 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone

1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone (PubChem CID 92574091) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone
PubChem CID92574091
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccc1
InChIInChI=1S/C27H26FN3O2/c28-22-10-8-20(9-11-22)23-18-31(27(33)21-6-2-1-3-7-21)25-12-14-30(17-24(23)25)26(32)15-19-5-4-13-29-16-19/h1-11,13,16,23-25H,12,14-15,17-18H2/t23-,24-,25-/m0/s1
InChIKeyRBAARTSGXYQPSG-SDHOMARFSA-N
XLogP3.92
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(3R,3aR,7aS)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone
CID 92570492
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 92570293
[(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 92567301
[(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 71532162
1-[3-(4-fluoroanilino)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 45251610
1-[3-(3-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-2-pyridin-3-ylethanone
CID 74809428
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
1-[3-[1-(4-cyclopentylbenzoyl)pyrrolidin-3-yl]piperidin-1-yl]-2-pyridin-3-ylethanone
CID 166328161
1-(4-piperidin-4-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 155504559
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 87053047
[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(thiophene-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 92577099
1-[3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 46546638

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone (CID 92574091) is 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccc1.
What is the InChIKey of 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone?
The InChIKey is RBAARTSGXYQPSG-SDHOMARFSA-N. The full InChI is InChI=1S/C27H26FN3O2/c28-22-10-8-20(9-11-22)23-18-31(27(33)21-6-2-1-3-7-21)25-12-14-30(17-24(23)25)26(32)15-19-5-4-13-29-16-19/h1-11,13,16,23-25H,12,14-15,17-18H2/t23-,24-,25-/m0/s1.
What are the key properties of 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone?
1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone has a molecular weight of 443.52 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 92574091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).