propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C16H18FN5O2 — CID 11674352

IUPACpropan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1
InChIInChI=1S/C16H18FN5O2/c1-11(2)24-16(23)21-8-5-12(6-9-21)13-10-22(20-19-13)14-4-3-7-18-15(14)17/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyMWBWDQVGXJWEDX-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.44
Rot. Bonds3

About propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11674352) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11674352
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Namepropan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1
InChIInChI=1S/C16H18FN5O2/c1-11(2)24-16(23)21-8-5-12(6-9-21)13-10-22(20-19-13)14-4-3-7-18-15(14)17/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyMWBWDQVGXJWEDX-UHFFFAOYSA-N
XLogP2.44
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11674352) is propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)OC(=O)N1CC=C(c2cn(-c3cccnc3F)nn2)CC1.
What is the InChIKey of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MWBWDQVGXJWEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-11(2)24-16(23)21-8-5-12(6-9-21)13-10-22(20-19-13)14-4-3-7-18-15(14)17/h3-5,7,10-11H,6,8-9H2,1-2H3.
What are the key properties of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11674352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).