5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C20H19F4N3O — CID 158958605

IUPAC5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc(F)ccc1O[C@@H](C)c1cc(C2CC2)n2c(C)nnc2c1C(F)(F)F
InChIInChI=1S/C20H19F4N3O/c1-10-8-14(21)6-7-17(10)28-11(2)15-9-16(13-4-5-13)27-12(3)25-26-19(27)18(15)20(22,23)24/h6-9,11,13H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyJMIGIEBLRWXNCH-NSHDSACASA-N
MW393.38 g/mol
LogP5.52
Rot. Bonds4

About 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 158958605) has the molecular formula C20H19F4N3O and a molecular weight of 393.38 g/mol. Its IUPAC name is 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID158958605
Molecular FormulaC20H19F4N3O
Molecular Weight393.38 g/mol
Exact Mass393.15
IUPAC Name5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1cc(F)ccc1O[C@@H](C)c1cc(C2CC2)n2c(C)nnc2c1C(F)(F)F
InChIInChI=1S/C20H19F4N3O/c1-10-8-14(21)6-7-17(10)28-11(2)15-9-16(13-4-5-13)27-12(3)25-26-19(27)18(15)20(22,23)24/h6-9,11,13H,4-5H2,1-3H3/t11-/m0/s1
InChIKeyJMIGIEBLRWXNCH-NSHDSACASA-N
XLogP5.52
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.38
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 158958605) is 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is Cc1cc(F)ccc1O[C@@H](C)c1cc(C2CC2)n2c(C)nnc2c1C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is JMIGIEBLRWXNCH-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F4N3O/c1-10-8-14(21)6-7-17(10)28-11(2)15-9-16(13-4-5-13)27-12(3)25-26-19(27)18(15)20(22,23)24/h6-9,11,13H,4-5H2,1-3H3/t11-/m0/s1.
What are the key properties of 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 393.38 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 158958605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).