ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate

C16H15ClF3N5O3 — CID 166317832

IUPACethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)ccc1NC(=O)N1CCn2c(nnc2C(F)(F)Cl)C1
InChIInChI=1S/C16H15ClF3N5O3/c1-2-28-13(26)10-7-9(18)3-4-11(10)21-15(27)24-5-6-25-12(8-24)22-23-14(25)16(17,19)20/h3-4,7H,2,5-6,8H2,1H3,(H,21,27)
InChIKeyNXAHSADDXPRGJR-UHFFFAOYSA-N
MW417.78 g/mol
LogP2.93
Rot. Bonds4

About ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate

ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate (PubChem CID 166317832) has the molecular formula C16H15ClF3N5O3 and a molecular weight of 417.78 g/mol. Its IUPAC name is ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate
PubChem CID166317832
Molecular FormulaC16H15ClF3N5O3
Molecular Weight417.78 g/mol
Exact Mass417.08
IUPAC Nameethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)ccc1NC(=O)N1CCn2c(nnc2C(F)(F)Cl)C1
InChIInChI=1S/C16H15ClF3N5O3/c1-2-28-13(26)10-7-9(18)3-4-11(10)21-15(27)24-5-6-25-12(8-24)22-23-14(25)16(17,19)20/h3-4,7H,2,5-6,8H2,1H3,(H,21,27)
InChIKeyNXAHSADDXPRGJR-UHFFFAOYSA-N
XLogP2.93
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate?
The IUPAC name of ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate (CID 166317832) is ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate.
What is the SMILES notation for ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate?
The canonical SMILES for ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate is CCOC(=O)c1cc(F)ccc1NC(=O)N1CCn2c(nnc2C(F)(F)Cl)C1.
What is the InChIKey of ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate?
The InChIKey is NXAHSADDXPRGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O3/c1-2-28-13(26)10-7-9(18)3-4-11(10)21-15(27)24-5-6-25-12(8-24)22-23-14(25)16(17,19)20/h3-4,7H,2,5-6,8H2,1H3,(H,21,27).
What are the key properties of ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate?
ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate has a molecular weight of 417.78 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[chloro(difluoro)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]-5-fluorobenzoate is sourced from PubChem (CID 166317832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).