2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C22H21FN6O2 — CID 74222243

IUPAC2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(F)cc2-n2nccn2)C1
InChIInChI=1S/C22H21FN6O2/c1-14-3-5-18(31-21-15(2)16(12-24)7-8-25-21)13-28(14)22(30)19-6-4-17(23)11-20(19)29-26-9-10-27-29/h4,6-11,14,18H,3,5,13H2,1-2H3/t14-,18-/m1/s1
InChIKeyMWFMUYXNVPYMGA-RDTXWAMCSA-N
MW420.45 g/mol
LogP3.05
Rot. Bonds4

About 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74222243) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74222243
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(F)cc2-n2nccn2)C1
InChIInChI=1S/C22H21FN6O2/c1-14-3-5-18(31-21-15(2)16(12-24)7-8-25-21)13-28(14)22(30)19-6-4-17(23)11-20(19)29-26-9-10-27-29/h4,6-11,14,18H,3,5,13H2,1-2H3/t14-,18-/m1/s1
InChIKeyMWFMUYXNVPYMGA-RDTXWAMCSA-N
XLogP3.05
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74222243) is 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(F)cc2-n2nccn2)C1.
What is the InChIKey of 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is MWFMUYXNVPYMGA-RDTXWAMCSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-14-3-5-18(31-21-15(2)16(12-24)7-8-25-21)13-28(14)22(30)19-6-4-17(23)11-20(19)29-26-9-10-27-29/h4,6-11,14,18H,3,5,13H2,1-2H3/t14-,18-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 420.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74222243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).