2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate

C19H16F2N2O3 — CID 155318100

IUPAC2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate
SMILESC#CC(C)(C)OC(=O)c1cc(NC(=O)Cc2cc(F)ccc2F)ccn1
InChIInChI=1S/C19H16F2N2O3/c1-4-19(2,3)26-18(25)16-11-14(7-8-22-16)23-17(24)10-12-9-13(20)5-6-15(12)21/h1,5-9,11H,10H2,2-3H3,(H,22,23,24)
InChIKeySDTAXIVBRWGCPL-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.11
Rot. Bonds5

About 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate

2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate (PubChem CID 155318100) has the molecular formula C19H16F2N2O3 and a molecular weight of 358.34 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate
PubChem CID155318100
Molecular FormulaC19H16F2N2O3
Molecular Weight358.34 g/mol
Exact Mass358.11
IUPAC Name2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate
SMILESC#CC(C)(C)OC(=O)c1cc(NC(=O)Cc2cc(F)ccc2F)ccn1
InChIInChI=1S/C19H16F2N2O3/c1-4-19(2,3)26-18(25)16-11-14(7-8-22-16)23-17(24)10-12-9-13(20)5-6-15(12)21/h1,5-9,11H,10H2,2-3H3,(H,22,23,24)
InChIKeySDTAXIVBRWGCPL-UHFFFAOYSA-N
XLogP3.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate?
The IUPAC name of 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate (CID 155318100) is 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate?
The canonical SMILES for 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate is C#CC(C)(C)OC(=O)c1cc(NC(=O)Cc2cc(F)ccc2F)ccn1.
What is the InChIKey of 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate?
The InChIKey is SDTAXIVBRWGCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3/c1-4-19(2,3)26-18(25)16-11-14(7-8-22-16)23-17(24)10-12-9-13(20)5-6-15(12)21/h1,5-9,11H,10H2,2-3H3,(H,22,23,24).
What are the key properties of 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate?
2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate has a molecular weight of 358.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 155318100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).