3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C19H16F5N3O — CID 121452404

IUPAC3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC[C@H](Oc1cccc(F)c1F)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C19H16F5N3O/c1-10(28-14-4-2-3-13(20)17(14)21)12-7-8-27-15(9-11-5-6-11)25-26-18(27)16(12)19(22,23)24/h2-4,7-8,10-11H,5-6,9H2,1H3/t10-/m0/s1
InChIKeyOLDKTXVTIFKTCS-JTQLQIEISA-N
MW397.35 g/mol
LogP5.12
Rot. Bonds5

About 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 121452404) has the molecular formula C19H16F5N3O and a molecular weight of 397.35 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID121452404
Molecular FormulaC19H16F5N3O
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC[C@H](Oc1cccc(F)c1F)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C19H16F5N3O/c1-10(28-14-4-2-3-13(20)17(14)21)12-7-8-27-15(9-11-5-6-11)25-26-18(27)16(12)19(22,23)24/h2-4,7-8,10-11H,5-6,9H2,1H3/t10-/m0/s1
InChIKeyOLDKTXVTIFKTCS-JTQLQIEISA-N
XLogP5.12
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 123979947
3-(cyclopropylmethyl)-7-[[4-(4-(18F)fluoro-2-fluorophenyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 159726470
4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]cyclohexan-1-ol
CID 144811070
3-(cyclopropylmethyl)-7-[[2-(4-fluoro-2-methoxyphenyl)cyclopropyl]methoxy]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 123551523
3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonitrile
CID 57470404
3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 162566979
8-chloro-3-(cyclopropylmethyl)-7-[4-(3,4-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 69093106
(2R)-4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-(2,4-difluorophenyl)-2-methylmorpholine
CID 158178218
4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline
CID 66784890
5-cyclopropyl-7-[(1S)-1-(4-fluoro-2-methylphenoxy)ethyl]-3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 158958605
4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine
CID 158123538
4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine
CID 69093611

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 121452404) is 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is C[C@H](Oc1cccc(F)c1F)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is OLDKTXVTIFKTCS-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16F5N3O/c1-10(28-14-4-2-3-13(20)17(14)21)12-7-8-27-15(9-11-5-6-11)25-26-18(27)16(12)19(22,23)24/h2-4,7-8,10-11H,5-6,9H2,1H3/t10-/m0/s1.
What are the key properties of 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 397.35 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[(1S)-1-(2,3-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 121452404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).