propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H20FN5O2 — CID 11695894

IUPACpropan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(C2=CCN(C(=O)OC(C)C)CC2)nnn1-c1cccnc1F
InChIInChI=1S/C17H20FN5O2/c1-11(2)25-17(24)22-9-6-13(7-10-22)15-12(3)23(21-20-15)14-5-4-8-19-16(14)18/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyOVURPMRKVYGKGC-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.74
Rot. Bonds3

About propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11695894) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11695894
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Namepropan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(C2=CCN(C(=O)OC(C)C)CC2)nnn1-c1cccnc1F
InChIInChI=1S/C17H20FN5O2/c1-11(2)25-17(24)22-9-6-13(7-10-22)15-12(3)23(21-20-15)14-5-4-8-19-16(14)18/h4-6,8,11H,7,9-10H2,1-3H3
InChIKeyOVURPMRKVYGKGC-UHFFFAOYSA-N
XLogP2.74
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.74
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)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11695894) is propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1c(C2=CCN(C(=O)OC(C)C)CC2)nnn1-c1cccnc1F.
What is the InChIKey of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OVURPMRKVYGKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-11(2)25-17(24)22-9-6-13(7-10-22)15-12(3)23(21-20-15)14-5-4-8-19-16(14)18/h4-6,8,11H,7,9-10H2,1-3H3.
What are the key properties of propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.74, 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)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11695894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).