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

C18H22FN5O2 — CID 44588464

IUPACtert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ncccc1F
InChIInChI=1S/C18H22FN5O2/c1-12-15(21-22-24(12)16-14(19)6-5-9-20-16)13-7-10-23(11-8-13)17(25)26-18(2,3)4/h5-7,9H,8,10-11H2,1-4H3
InChIKeyINXYUZGZBZNQGF-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.13
Rot. Bonds2

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

tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 44588464) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID44588464
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ncccc1F
InChIInChI=1S/C18H22FN5O2/c1-12-15(21-22-24(12)16-14(19)6-5-9-20-16)13-7-10-23(11-8-13)17(25)26-18(2,3)4/h5-7,9H,8,10-11H2,1-4H3
InChIKeyINXYUZGZBZNQGF-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

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

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Related Compounds

Ftidc
CID 11245287
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11674352
propan-2-yl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11695894
tert-Butyl-4-[1-pyridin-2-yl-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxylate
CID 44588460
tert-Butyl 4-[1-(pyridin-3-yl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588461
tert-butyl 4-[1-(pyridin-4-yl)-1H-[1,2,3]triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 44588462
tert-butyl 4-[1-(3-fluoro-2-pyridinyl)triazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44588463
4-[1-(2-(18F)fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 53316848
tert-butyl 4-[1-(2-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 25147704
tert-butyl 4-[1-(2-fluoropyridin-3-yl)-1H-[1,2,3]-triazol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 58945857
US20240246937, Example 259
CID 166103303
US20240246937, Example 257
CID 172429911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 44588464) is tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nnn1-c1ncccc1F.
What is the InChIKey of tert-butyl 4-[1-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is INXYUZGZBZNQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-12-15(21-22-24(12)16-14(19)6-5-9-20-16)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-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[1-(3-fluoro-2-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-(3-fluoro-2-pyridinyl)-5-methyltriazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 44588464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).