(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

C38H30BrCl2F4N9O2 — CID 159632621

About (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 159632621) has the molecular formula C38H30BrCl2F4N9O2 and a molecular weight of 871.52 g/mol. Its IUPAC name is (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
• PubChem CID: 159632621
• Molecular Formula: C38H30BrCl2F4N9O2
• Molecular Weight: 871.52 g/mol
• Exact Mass: 869.10
• IUPAC Name: (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
• SMILES: N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(Cl)c4C(F)(F)F)CC3)n2c1.O=C(c1nnc2ccc(Br)cn12)N1CCC(c2cccc(F)c2Cl)CC1
• InChI: InChI=1S/C20H15ClF3N5O.C18H15BrClFN4O/c21-15-3-1-2-14(17(15)20(22,23)24)13-6-8-28(9-7-13)19(30)18-27-26-16-5-4-12(10-25)11-29(16)18;19-12-4-5-15-22-23-17(25(15)10-12)18(26)24-8-6-11(7-9-24)13-2-1-3-14(21)16(13)20/h1-5,11,13H,6-9H2;1-5,10-11H,6-9H2
• InChIKey: MPHYNDNMKDVKDC-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 124.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.52
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?

The IUPAC name of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 159632621) is (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

What is the SMILES notation for (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?

The canonical SMILES for (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(Cl)c4C(F)(F)F)CC3)n2c1.O=C(c1nnc2ccc(Br)cn12)N1CCC(c2cccc(F)c2Cl)CC1.

What is the InChIKey of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?

The InChIKey is MPHYNDNMKDVKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O.C18H15BrClFN4O/c21-15-3-1-2-14(17(15)20(22,23)24)13-6-8-28(9-7-13)19(30)18-27-26-16-5-4-12(10-25)11-29(16)18;19-12-4-5-15-22-23-17(25(15)10-12)18(26)24-8-6-11(7-9-24)13-2-1-3-14(21)16(13)20/h1-5,11,13H,6-9H2;1-5,10-11H,6-9H2.

What are the key properties of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?

(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 871.52 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]methanone;3-[4-[3-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 159632621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).