(3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H20F3N5O — CID 97089776

IUPAC(3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC[C@H](N[C@H]1CCN(CC(F)(F)F)C1=O)c1nnc2n1CCCC2
InChIInChI=1S/C14H20F3N5O/c1-9(12-20-19-11-4-2-3-6-22(11)12)18-10-5-7-21(13(10)23)8-14(15,16)17/h9-10,18H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyHYIMCBXHPADEHX-UWVGGRQHSA-N
MW331.34 g/mol
LogP1.43
Rot. Bonds4

About (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 97089776) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID97089776
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name(3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC[C@H](N[C@H]1CCN(CC(F)(F)F)C1=O)c1nnc2n1CCCC2
InChIInChI=1S/C14H20F3N5O/c1-9(12-20-19-11-4-2-3-6-22(11)12)18-10-5-7-21(13(10)23)8-14(15,16)17/h9-10,18H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyHYIMCBXHPADEHX-UWVGGRQHSA-N
XLogP1.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one with MolForge

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Related Compounds

(S)-1-(2-amino-4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butyl)piperidin-2-one
CID 11952574
US10894794, Comp. Code No. GLP-140
CID 96445883
3-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 72123146
N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(tetrazol-1-yl)acetamide
CID 95137688
N-propan-2-yl-3-pyrrolidin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 118740466
3-(acetamidomethyl)-N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134798160
Sdccgsbi-0662600.P001
CID 134789236
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 47228579
1-(2-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidin-1-yl)ethanone
CID 66509713
N,N-dimethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)pyrrolidine-1-carboxamide
CID 134788674
4-Amino-1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 134788961
N-[[5-(4-ethylpiperazine-1-carbonyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]acetamide
CID 134796655

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 97089776) is (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is C[C@H](N[C@H]1CCN(CC(F)(F)F)C1=O)c1nnc2n1CCCC2.
What is the InChIKey of (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is HYIMCBXHPADEHX-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20F3N5O/c1-9(12-20-19-11-4-2-3-6-22(11)12)18-10-5-7-21(13(10)23)8-14(15,16)17/h9-10,18H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 331.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 97089776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).