2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C18H23F2N3O3 — CID 142773179

IUPAC2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1[C@H](O)CN1c1cc(N2CC3C(CC(=O)O)C3C2)cc(C(C)(F)F)n1
InChIInChI=1S/C18H23F2N3O3/c1-9-14(24)8-23(9)16-4-10(3-15(21-16)18(2,19)20)22-6-12-11(5-17(25)26)13(12)7-22/h3-4,9,11-14,24H,5-8H2,1-2H3,(H,25,26)/t9-,11?,12?,13?,14+/m0/s1
InChIKeyGCBUDLRCMDXYNG-YMBAYNEOSA-N
MW367.40 g/mol
LogP1.92
Rot. Bonds5

About 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 142773179) has the molecular formula C18H23F2N3O3 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID142773179
Molecular FormulaC18H23F2N3O3
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Name2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1[C@H](O)CN1c1cc(N2CC3C(CC(=O)O)C3C2)cc(C(C)(F)F)n1
InChIInChI=1S/C18H23F2N3O3/c1-9-14(24)8-23(9)16-4-10(3-15(21-16)18(2,19)20)22-6-12-11(5-17(25)26)13(12)7-22/h3-4,9,11-14,24H,5-8H2,1-2H3,(H,25,26)/t9-,11?,12?,13?,14+/m0/s1
InChIKeyGCBUDLRCMDXYNG-YMBAYNEOSA-N
XLogP1.92
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 142773179) is 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1[C@H](O)CN1c1cc(N2CC3C(CC(=O)O)C3C2)cc(C(C)(F)F)n1.
What is the InChIKey of 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is GCBUDLRCMDXYNG-YMBAYNEOSA-N. The full InChI is InChI=1S/C18H23F2N3O3/c1-9-14(24)8-23(9)16-4-10(3-15(21-16)18(2,19)20)22-6-12-11(5-17(25)26)13(12)7-22/h3-4,9,11-14,24H,5-8H2,1-2H3,(H,25,26)/t9-,11?,12?,13?,14+/m0/s1.
What are the key properties of 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 367.40 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1,1-difluoroethyl)-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 142773179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).