(2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one

C16H19F3N4O — CID 44764849

IUPAC(2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC[C@H](C)C(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C16H19F3N4O/c1-3-10(2)15(24)22-8-5-7-12(22)14-21-20-13-11(16(17,18)19)6-4-9-23(13)14/h4,6,9-10,12H,3,5,7-8H2,1-2H3/t10-,12?/m0/s1
InChIKeyCOVSBLJIZKZABM-NUHJPDEHSA-N
MW340.35 g/mol
LogP3.46
Rot. Bonds3

About (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one

(2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 44764849) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID44764849
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name(2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC[C@H](C)C(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12
InChIInChI=1S/C16H19F3N4O/c1-3-10(2)15(24)22-8-5-7-12(22)14-21-20-13-11(16(17,18)19)6-4-9-23(13)14/h4,6,9-10,12H,3,5,7-8H2,1-2H3/t10-,12?/m0/s1
InChIKeyCOVSBLJIZKZABM-NUHJPDEHSA-N
XLogP3.46
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one (CID 44764849) is (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one is CC[C@H](C)C(=O)N1CCCC1c1nnc2c(C(F)(F)F)cccn12.
What is the InChIKey of (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is COVSBLJIZKZABM-NUHJPDEHSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-3-10(2)15(24)22-8-5-7-12(22)14-21-20-13-11(16(17,18)19)6-4-9-23(13)14/h4,6,9-10,12H,3,5,7-8H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one?
(2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 340.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[2-[8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 44764849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).