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

C12H15ClFN3 — CID 22646988

IUPAC5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESFc1cc(N2CCC3NCCC3C2)cnc1Cl
InChIInChI=1S/C12H15ClFN3/c13-12-10(14)5-9(6-16-12)17-4-2-11-8(7-17)1-3-15-11/h5-6,8,11,15H,1-4,7H2
InChIKeyWSYFMYKZOLWLSD-UHFFFAOYSA-N
MW255.72 g/mol
LogP2.06
Rot. Bonds1

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

5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (PubChem CID 22646988) has the molecular formula C12H15ClFN3 and a molecular weight of 255.72 g/mol. Its IUPAC name is 5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
PubChem CID22646988
Molecular FormulaC12H15ClFN3
Molecular Weight255.72 g/mol
Exact Mass255.09
IUPAC Name5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
SMILESFc1cc(N2CCC3NCCC3C2)cnc1Cl
InChIInChI=1S/C12H15ClFN3/c13-12-10(14)5-9(6-16-12)17-4-2-11-8(7-17)1-3-15-11/h5-6,8,11,15H,1-4,7H2
InChIKeyWSYFMYKZOLWLSD-UHFFFAOYSA-N
XLogP2.06
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(6-chloro-5-fluoro-3-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[2,3-d]azepine
CID 22646878
(3aS,7aR)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137681
(3aR,7aS)-5-(6-chloro-5-methyl-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137682
6-(5,6-dichloro-3-pyridinyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine
CID 22646910
(3aR,7aS)-5-(6-chloro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 87137256
(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
CID 87785000
6-[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]furo[3,2-b]pyridine
CID 66757929
1-(6-chloro-5-fluoro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 22646843
5-(5-fluoro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 22647181
(1R,7S)-3-(5,6-dichloro-3-pyridinyl)-3,9-diazabicyclo[5.2.0]nonane
CID 87137117
(3aR,8aS)-7-(6-chloro-3-pyridinyl)-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine
CID 87137387
(3S)-1-(5,6-dichloro-3-pyridinyl)pyrrolidin-3-amine
CID 130693092

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The IUPAC name of 5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine (CID 22646988) is 5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for 5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The canonical SMILES for 5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is Fc1cc(N2CCC3NCCC3C2)cnc1Cl.
What is the InChIKey of 5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
The InChIKey is WSYFMYKZOLWLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3/c13-12-10(14)5-9(6-16-12)17-4-2-11-8(7-17)1-3-15-11/h5-6,8,11,15H,1-4,7H2.
What are the key properties of 5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine?
5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine has a molecular weight of 255.72 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-5-fluoro-3-pyridinyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 22646988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).