3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

C19H15ClFN5O — CID 118483409

IUPAC3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cc(F)ccc4Cl)CC3)n2c1
InChIInChI=1S/C19H15ClFN5O/c20-16-3-2-14(21)9-15(16)13-5-7-25(8-6-13)19(27)18-24-23-17-4-1-12(10-22)11-26(17)18/h1-4,9,11,13H,5-8H2
InChIKeyYNXUQGHIKVMXOA-UHFFFAOYSA-N
MW383.81 g/mol
LogP3.41
Rot. Bonds2

About 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 118483409) has the molecular formula C19H15ClFN5O and a molecular weight of 383.81 g/mol. Its IUPAC name is 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID118483409
Molecular FormulaC19H15ClFN5O
Molecular Weight383.81 g/mol
Exact Mass383.09
IUPAC Name3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cc(F)ccc4Cl)CC3)n2c1
InChIInChI=1S/C19H15ClFN5O/c20-16-3-2-14(21)9-15(16)13-5-7-25(8-6-13)19(27)18-24-23-17-4-1-12(10-22)11-26(17)18/h1-4,9,11,13H,5-8H2
InChIKeyYNXUQGHIKVMXOA-UHFFFAOYSA-N
XLogP3.41
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 118483409) is 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(C(=O)N3CCC(c4cc(F)ccc4Cl)CC3)n2c1.
What is the InChIKey of 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is YNXUQGHIKVMXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O/c20-16-3-2-14(21)9-15(16)13-5-7-25(8-6-13)19(27)18-24-23-17-4-1-12(10-22)11-26(17)18/h1-4,9,11,13H,5-8H2.
What are the key properties of 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 383.81 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 118483409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).