[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone

C17H19FN4O — CID 124847822

IUPAC[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESO=C(c1nnc2n1CCCC2)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O/c18-13-8-6-12(7-9-13)14-4-3-11-21(14)17(23)16-20-19-15-5-1-2-10-22(15)16/h6-9,14H,1-5,10-11H2/t14-/m0/s1
InChIKeyLOOOILBXXJRJHR-AWEZNQCLSA-N
MW314.36 g/mol
LogP2.73
Rot. Bonds2

About [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone

[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (PubChem CID 124847822) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
PubChem CID124847822
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESO=C(c1nnc2n1CCCC2)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H19FN4O/c18-13-8-6-12(7-9-13)14-4-3-11-21(14)17(23)16-20-19-15-5-1-2-10-22(15)16/h6-9,14H,1-5,10-11H2/t14-/m0/s1
InChIKeyLOOOILBXXJRJHR-AWEZNQCLSA-N
XLogP2.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 55530016
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 99928980
(2,5-difluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 75376856
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 94617936
[1-(4-fluorobenzoyl)piperidin-3-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 55618489
(2-chloro-4-fluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 126795499
(2-chloro-4-fluorophenyl)-[(2S)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 99818328
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
2-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]ethanone;hydrochloride
CID 119338691
[2-(4-fluorophenyl)piperidin-1-yl]-(6-methyl-2,3-dihydro-1,4-dioxin-5-yl)methanone
CID 131911013
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 53001446
(1-cycloheptyltriazol-4-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42462335

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The IUPAC name of [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (CID 124847822) is [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.
What is the SMILES notation for [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The canonical SMILES for [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is O=C(c1nnc2n1CCCC2)N1CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The InChIKey is LOOOILBXXJRJHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19FN4O/c18-13-8-6-12(7-9-13)14-4-3-11-21(14)17(23)16-20-19-15-5-1-2-10-22(15)16/h6-9,14H,1-5,10-11H2/t14-/m0/s1.
What are the key properties of [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone has a molecular weight of 314.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is sourced from PubChem (CID 124847822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).