(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

C17H20ClF3N4OS — CID 98680953

IUPAC(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C17H20ClF3N4OS/c1-9-5-3-4-6-13(9)22-15(26)10(2)27-16-24-23-14-12(18)7-11(8-25(14)16)17(19,20)21/h7-10,13H,3-6H2,1-2H3,(H,22,26)/t9-,10-,13+/m0/s1
InChIKeyHZLFPOLILMWHIK-OUJBWJOFSA-N
MW420.89 g/mol
LogP4.58
Rot. Bonds4

About (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (PubChem CID 98680953) has the molecular formula C17H20ClF3N4OS and a molecular weight of 420.89 g/mol. Its IUPAC name is (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
PubChem CID98680953
Molecular FormulaC17H20ClF3N4OS
Molecular Weight420.89 g/mol
Exact Mass420.10
IUPAC Name(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C17H20ClF3N4OS/c1-9-5-3-4-6-13(9)22-15(26)10(2)27-16-24-23-14-12(18)7-11(8-25(14)16)17(19,20)21/h7-10,13H,3-6H2,1-2H3,(H,22,26)/t9-,10-,13+/m0/s1
InChIKeyHZLFPOLILMWHIK-OUJBWJOFSA-N
XLogP4.58
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide with MolForge

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Related Compounds

(2R)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanamide
CID 98406196
(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 94270864
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9273337
(2R)-N-carbamoyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-methylbutanamide
CID 7870662
8-chloro-3-cyclopentylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 60617529
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 4571979
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 42972577
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7961920
(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile
CID 40813382
N-(2-methylcyclohexyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78763149
(2S)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11909554
(2R)-N-tert-butyl-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 8997100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (CID 98680953) is (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is HZLFPOLILMWHIK-OUJBWJOFSA-N. The full InChI is InChI=1S/C17H20ClF3N4OS/c1-9-5-3-4-6-13(9)22-15(26)10(2)27-16-24-23-14-12(18)7-11(8-25(14)16)17(19,20)21/h7-10,13H,3-6H2,1-2H3,(H,22,26)/t9-,10-,13+/m0/s1.
What are the key properties of (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
(2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 420.89 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 98680953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).