methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate

C22H22FN5O4 — CID 76900791

IUPACmethyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1F
InChIInChI=1S/C22H22FN5O4/c1-14-7-8-15(32-20-19(23)17(9-10-24-20)22(30)31-2)13-27(14)21(29)16-5-3-4-6-18(16)28-25-11-12-26-28/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyLZLYXFISYCWTSC-HUUCEWRRSA-N
MW439.45 g/mol
LogP2.66
Rot. Bonds5

About methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate

methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate (PubChem CID 76900791) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate
PubChem CID76900791
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Namemethyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1F
InChIInChI=1S/C22H22FN5O4/c1-14-7-8-15(32-20-19(23)17(9-10-24-20)22(30)31-2)13-27(14)21(29)16-5-3-4-6-18(16)28-25-11-12-26-28/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyLZLYXFISYCWTSC-HUUCEWRRSA-N
XLogP2.66
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate?
The IUPAC name of methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate (CID 76900791) is methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate.
What is the SMILES notation for methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate?
The canonical SMILES for methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate is COC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1F.
What is the InChIKey of methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate?
The InChIKey is LZLYXFISYCWTSC-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-14-7-8-15(32-20-19(23)17(9-10-24-20)22(30)31-2)13-27(14)21(29)16-5-3-4-6-18(16)28-25-11-12-26-28/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate?
methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate is sourced from PubChem (CID 76900791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).