2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C22H22FN7O3 — CID 74221989

IUPAC2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(OCF)nc2-n2nccn2)C1
InChIInChI=1S/C22H22FN7O3/c1-14-3-4-17(33-21-15(2)16(11-24)7-8-25-21)12-29(14)22(31)18-5-6-19(32-13-23)28-20(18)30-26-9-10-27-30/h5-10,14,17H,3-4,12-13H2,1-2H3/t14-,17-/m1/s1
InChIKeyLQVJQRXTDMNQRS-RHSMWYFYSA-N
MW451.46 g/mol
LogP2.62
Rot. Bonds6

About 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74221989) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74221989
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(OCF)nc2-n2nccn2)C1
InChIInChI=1S/C22H22FN7O3/c1-14-3-4-17(33-21-15(2)16(11-24)7-8-25-21)12-29(14)22(31)18-5-6-19(32-13-23)28-20(18)30-26-9-10-27-30/h5-10,14,17H,3-4,12-13H2,1-2H3/t14-,17-/m1/s1
InChIKeyLQVJQRXTDMNQRS-RHSMWYFYSA-N
XLogP2.62
TPSA119.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile with MolForge

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Related Compounds

US9546152, example 1
CID 74222158
2-{[(3R,6R)-6-Methyl-1-{[2-(2H-1,2,3-triazol-2-yl)phenyl]carbonyl}piperidin-3-yl]oxy}pyridine-4-carbonitrile
CID 71543409
US9546152, example 70
CID 74221720
US9546152, example 89
CID 74221990
US9546152, example 2
CID 74222159
US9546152, example 69
CID 74221719
US9546152, example 9
CID 74222243
US9546152, example 11
CID 74222245
US9546152, example 12
CID 74222322
Orexin receptor antagonist 5
CID 71526210
Orexin receptor antagonist 6
CID 71526211
Orexin receptor antagonist 8
CID 71526298

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74221989) is 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(OCF)nc2-n2nccn2)C1.
What is the InChIKey of 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is LQVJQRXTDMNQRS-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-14-3-4-17(33-21-15(2)16(11-24)7-8-25-21)12-29(14)22(31)18-5-6-19(32-13-23)28-20(18)30-26-9-10-27-30/h5-10,14,17H,3-4,12-13H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 451.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[6-(fluoromethoxy)-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74221989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).