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

C38H30BrClF5N9O2 — CID 157479005

IUPAC(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)n2c1.O=C(c1nnc2ccc(Br)cn12)N1CCC(c2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C19H15BrF4N4O.C19H15ClFN5O/c20-12-4-5-15-25-26-17(28(15)10-12)18(29)27-8-6-11(7-9-27)16-13(19(22,23)24)2-1-3-14(16)21;20-17-14(2-1-3-15(17)21)13-6-8-25(9-7-13)19(27)18-24-23-16-5-4-12(10-22)11-26(16)18/h1-5,10-11H,6-9H2;1-5,11,13H,6-9H2
InChIKeyBVXZFCSIEJQHIE-UHFFFAOYSA-N
MW855.07 g/mol
LogP8.08
Rot. Bonds4

About (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)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-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 157479005) has the molecular formula C38H30BrClF5N9O2 and a molecular weight of 855.07 g/mol. Its IUPAC name is (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)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-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID157479005
Molecular FormulaC38H30BrClF5N9O2
Molecular Weight855.07 g/mol
Exact Mass853.13
IUPAC Name(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)n2c1.O=C(c1nnc2ccc(Br)cn12)N1CCC(c2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C19H15BrF4N4O.C19H15ClFN5O/c20-12-4-5-15-25-26-17(28(15)10-12)18(29)27-8-6-11(7-9-27)16-13(19(22,23)24)2-1-3-14(16)21;20-17-14(2-1-3-15(17)21)13-6-8-25(9-7-13)19(27)18-24-23-16-5-4-12(10-22)11-26(16)18/h1-5,10-11H,6-9H2;1-5,11,13H,6-9H2
InChIKeyBVXZFCSIEJQHIE-UHFFFAOYSA-N
XLogP8.08
TPSA124.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.07
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-(4-(2-Chloro-3-fluorophenyl)piperidine-1-carbonyl)-(1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483327
3-(4-(2-Chloro-5-fluorophenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483409
3-(4-(3-Chloro-2-(trifluoromethyl)phenyl)piperidine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 118483432
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-chloro-5-fluorophenyl) piperidin-1-yl)methanone
CID 118483329
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(4-fluoro-2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118483359
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(3-fluoro-2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118483395
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(3,5-difluoro-2-(trifluoromethyl)phenyl)piperidin-1-yl) methanone
CID 118483396
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-fluoro-6-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118483408
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(2-chloro-3-fluorophenyl)piperidin-1-yl)methanone
CID 118483445
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(5-chloro-2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118483453
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(5-fluoro-2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118483463
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)(4-(3-chloro-2-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 118483535

Frequently Asked Questions

What is the IUPAC name of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)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-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 157479005) is (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)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-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)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-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)n2c1.O=C(c1nnc2ccc(Br)cn12)N1CCC(c2c(F)cccc2C(F)(F)F)CC1.
What is the InChIKey of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is BVXZFCSIEJQHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF4N4O.C19H15ClFN5O/c20-12-4-5-15-25-26-17(28(15)10-12)18(29)27-8-6-11(7-9-27)16-13(19(22,23)24)2-1-3-14(16)21;20-17-14(2-1-3-15(17)21)13-6-8-25(9-7-13)19(27)18-24-23-16-5-4-12(10-22)11-26(16)18/h1-5,10-11H,6-9H2;1-5,11,13H,6-9H2.
What are the key properties of (6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)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-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 855.07 g/mol, XLogP of 8.08, 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-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;3-[4-(2-chloro-3-fluorophenyl)piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 157479005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).