methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate

C13H16F2N4O3 — CID 146099511

IUPACmethyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC1CCc2nnc(C(F)F)n2C1
InChIInChI=1S/C13H16F2N4O3/c1-22-11(21)5-4-10(20)16-6-8-2-3-9-17-18-13(12(14)15)19(9)7-8/h4-5,8,12H,2-3,6-7H2,1H3,(H,16,20)/b5-4+
InChIKeyZUHJPADBUIYHJS-SNAWJCMRSA-N
MW314.29 g/mol
LogP0.62
Rot. Bonds5

About methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate

methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate (PubChem CID 146099511) has the molecular formula C13H16F2N4O3 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate
PubChem CID146099511
Molecular FormulaC13H16F2N4O3
Molecular Weight314.29 g/mol
Exact Mass314.12
IUPAC Namemethyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC1CCc2nnc(C(F)F)n2C1
InChIInChI=1S/C13H16F2N4O3/c1-22-11(21)5-4-10(20)16-6-8-2-3-9-17-18-13(12(14)15)19(9)7-8/h4-5,8,12H,2-3,6-7H2,1H3,(H,16,20)/b5-4+
InChIKeyZUHJPADBUIYHJS-SNAWJCMRSA-N
XLogP0.62
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate (CID 146099511) is methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCC1CCc2nnc(C(F)F)n2C1.
What is the InChIKey of methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate?
The InChIKey is ZUHJPADBUIYHJS-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16F2N4O3/c1-22-11(21)5-4-10(20)16-6-8-2-3-9-17-18-13(12(14)15)19(9)7-8/h4-5,8,12H,2-3,6-7H2,1H3,(H,16,20)/b5-4+.
What are the key properties of methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate?
methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate has a molecular weight of 314.29 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 146099511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).