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

C26H25F2N3O — CID 53378287

IUPAC[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccc3F)CC[C@H]21
InChIInChI=1S/C26H25F2N3O/c27-20-10-8-18(9-11-20)21-17-31(26(32)24-7-3-4-13-29-24)25-12-14-30(16-22(21)25)15-19-5-1-2-6-23(19)28/h1-11,13,21-22,25H,12,14-17H2/t21-,22-,25-/m1/s1
InChIKeyXUONSORQRSVRCB-TZBSWOFLSA-N
MW433.50 g/mol
LogP4.49
Rot. Bonds4

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

[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone (PubChem CID 53378287) has the molecular formula C26H25F2N3O and a molecular weight of 433.50 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
PubChem CID53378287
Molecular FormulaC26H25F2N3O
Molecular Weight433.50 g/mol
Exact Mass433.20
IUPAC Name[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccc3F)CC[C@H]21
InChIInChI=1S/C26H25F2N3O/c27-20-10-8-18(9-11-20)21-17-31(26(32)24-7-3-4-13-29-24)25-12-14-30(16-22(21)25)15-19-5-1-2-6-23(19)28/h1-11,13,21-22,25H,12,14-17H2/t21-,22-,25-/m1/s1
InChIKeyXUONSORQRSVRCB-TZBSWOFLSA-N
XLogP4.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone (CID 53378287) is [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccc3F)CC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is XUONSORQRSVRCB-TZBSWOFLSA-N. The full InChI is InChI=1S/C26H25F2N3O/c27-20-10-8-18(9-11-20)21-17-31(26(32)24-7-3-4-13-29-24)25-12-14-30(16-22(21)25)15-19-5-1-2-6-23(19)28/h1-11,13,21-22,25H,12,14-17H2/t21-,22-,25-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone?
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 433.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 53378287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).