2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H23F3N6O — CID 166948596

IUPAC2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1CC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4CO)n3)cn2)CCN1
InChIInChI=1S/C20H23F3N6O/c1-12-6-14(2-4-25-12)29-10-13(9-26-29)18-7-17(20(21,22)23)16(8-24)19(27-18)28-5-3-15(28)11-30/h7,9-10,12,14-15,25,30H,2-6,11H2,1H3/t12?,14?,15-/m1/s1
InChIKeyKFZLREFNWVXXKT-PESDSKBTSA-N
MW420.44 g/mol
LogP2.72
Rot. Bonds4

About 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 166948596) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID166948596
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1CC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4CO)n3)cn2)CCN1
InChIInChI=1S/C20H23F3N6O/c1-12-6-14(2-4-25-12)29-10-13(9-26-29)18-7-17(20(21,22)23)16(8-24)19(27-18)28-5-3-15(28)11-30/h7,9-10,12,14-15,25,30H,2-6,11H2,1H3/t12?,14?,15-/m1/s1
InChIKeyKFZLREFNWVXXKT-PESDSKBTSA-N
XLogP2.72
TPSA90.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 166948596) is 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is CC1CC(n2cc(-c3cc(C(F)(F)F)c(C#N)c(N4CC[C@@H]4CO)n3)cn2)CCN1.
What is the InChIKey of 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is KFZLREFNWVXXKT-PESDSKBTSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-12-6-14(2-4-25-12)29-10-13(9-26-29)18-7-17(20(21,22)23)16(8-24)19(27-18)28-5-3-15(28)11-30/h7,9-10,12,14-15,25,30H,2-6,11H2,1H3/t12?,14?,15-/m1/s1.
What are the key properties of 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 420.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(hydroxymethyl)azetidin-1-yl]-6-[1-(2-methylpiperidin-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 166948596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).