2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid

C18H21F3N4O2 — CID 146433684

IUPAC2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid
SMILESCC1CCN1c1nc(N2CC(CC(=O)O)C2(C)C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H21F3N4O2/c1-10-4-5-24(10)16-12(8-22)13(18(19,20)21)7-14(23-16)25-9-11(6-15(26)27)17(25,2)3/h7,10-11H,4-6,9H2,1-3H3,(H,26,27)
InChIKeyIXURPZVNYXSZGL-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.26
Rot. Bonds4

About 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid

2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid (PubChem CID 146433684) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid
PubChem CID146433684
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid
SMILESCC1CCN1c1nc(N2CC(CC(=O)O)C2(C)C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C18H21F3N4O2/c1-10-4-5-24(10)16-12(8-22)13(18(19,20)21)7-14(23-16)25-9-11(6-15(26)27)17(25,2)3/h7,10-11H,4-6,9H2,1-3H3,(H,26,27)
InChIKeyIXURPZVNYXSZGL-UHFFFAOYSA-N
XLogP3.26
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid (CID 146433684) is 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid is CC1CCN1c1nc(N2CC(CC(=O)O)C2(C)C)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid?
The InChIKey is IXURPZVNYXSZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-10-4-5-24(10)16-12(8-22)13(18(19,20)21)7-14(23-16)25-9-11(6-15(26)27)17(25,2)3/h7,10-11H,4-6,9H2,1-3H3,(H,26,27).
What are the key properties of 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid?
2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid has a molecular weight of 382.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid is sourced from PubChem (CID 146433684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).