(3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine

C12H16FN3 — CID 66757969

IUPAC(3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
SMILESFc1cncc(N2CCC[C@@H]3NCC[C@@H]32)c1
InChIInChI=1S/C12H16FN3/c13-9-6-10(8-14-7-9)16-5-1-2-11-12(16)3-4-15-11/h6-8,11-12,15H,1-5H2/t11-,12-/m0/s1
InChIKeyRWSWISZCTDWWBO-RYUDHWBXSA-N
MW221.28 g/mol
LogP1.55
Rot. Bonds1

About (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine

(3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine (PubChem CID 66757969) has the molecular formula C12H16FN3 and a molecular weight of 221.28 g/mol. Its IUPAC name is (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
PubChem CID66757969
Molecular FormulaC12H16FN3
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name(3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
SMILESFc1cncc(N2CCC[C@@H]3NCC[C@@H]32)c1
InChIInChI=1S/C12H16FN3/c13-9-6-10(8-14-7-9)16-5-1-2-11-12(16)3-4-15-11/h6-8,11-12,15H,1-5H2/t11-,12-/m0/s1
InChIKeyRWSWISZCTDWWBO-RYUDHWBXSA-N
XLogP1.55
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The IUPAC name of (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine (CID 66757969) is (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine.
What is the SMILES notation for (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The canonical SMILES for (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine is Fc1cncc(N2CCC[C@@H]3NCC[C@@H]32)c1.
What is the InChIKey of (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
The InChIKey is RWSWISZCTDWWBO-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16FN3/c13-9-6-10(8-14-7-9)16-5-1-2-11-12(16)3-4-15-11/h6-8,11-12,15H,1-5H2/t11-,12-/m0/s1.
What are the key properties of (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine?
(3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine has a molecular weight of 221.28 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine is sourced from PubChem (CID 66757969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).