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

C18H22FN5O2 — CID 25147704

IUPACtert-butyl 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)C)CC2)nnn1-c1cccnc1F
InChIInChI=1S/C18H22FN5O2/c1-12-15(21-22-24(12)14-6-5-9-20-16(14)19)13-7-10-23(11-8-13)17(25)26-18(2,3)4/h5-7,9H,8,10-11H2,1-4H3
InChIKeyTZJKKYCJAQYHNK-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.13
Rot. Bonds2

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

tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 25147704) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID25147704
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 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)C)CC2)nnn1-c1cccnc1F
InChIInChI=1S/C18H22FN5O2/c1-12-15(21-22-24(12)14-6-5-9-20-16(14)19)13-7-10-23(11-8-13)17(25)26-18(2,3)4/h5-7,9H,8,10-11H2,1-4H3
InChIKeyTZJKKYCJAQYHNK-UHFFFAOYSA-N
XLogP3.13
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.13
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 tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 25147704) is tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 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)C)CC2)nnn1-c1cccnc1F.
What is the InChIKey of tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is TZJKKYCJAQYHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-12-15(21-22-24(12)14-6-5-9-20-16(14)19)13-7-10-23(11-8-13)17(25)26-18(2,3)4/h5-7,9H,8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 25147704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).