[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone

C25H24F2N2OS — CID 92572411

IUPAC[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1C[C@H](c2ccsc2)[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21
InChIInChI=1S/C25H24F2N2OS/c26-19-5-3-4-17(12-19)13-28-10-8-24-22(14-28)21(18-9-11-31-16-18)15-29(24)25(30)20-6-1-2-7-23(20)27/h1-7,9,11-12,16,21-22,24H,8,10,13-15H2/t21-,22-,24-/m1/s1
InChIKeyGBGZDJCJJQDXQX-CQOQZXRMSA-N
MW438.54 g/mol
LogP5.16
Rot. Bonds4

About [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone

[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 92572411) has the molecular formula C25H24F2N2OS and a molecular weight of 438.54 g/mol. Its IUPAC name is [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
PubChem CID92572411
Molecular FormulaC25H24F2N2OS
Molecular Weight438.54 g/mol
Exact Mass438.16
IUPAC Name[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1C[C@H](c2ccsc2)[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21
InChIInChI=1S/C25H24F2N2OS/c26-19-5-3-4-17(12-19)13-28-10-8-24-22(14-28)21(18-9-11-31-16-18)15-29(24)25(30)20-6-1-2-7-23(20)27/h1-7,9,11-12,16,21-22,24H,8,10,13-15H2/t21-,22-,24-/m1/s1
InChIKeyGBGZDJCJJQDXQX-CQOQZXRMSA-N
XLogP5.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone (CID 92572411) is [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1C[C@H](c2ccsc2)[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is GBGZDJCJJQDXQX-CQOQZXRMSA-N. The full InChI is InChI=1S/C25H24F2N2OS/c26-19-5-3-4-17(12-19)13-28-10-8-24-22(14-28)21(18-9-11-31-16-18)15-29(24)25(30)20-6-1-2-7-23(20)27/h1-7,9,11-12,16,21-22,24H,8,10,13-15H2/t21-,22-,24-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone?
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 438.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 92572411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).