2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C18H20F2N4O2 — CID 142773178

IUPAC2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)F)c1C#N
InChIInChI=1S/C18H20F2N4O2/c1-9-2-3-24(9)18-12(6-21)11(17(19)20)4-15(22-18)23-7-13-10(5-16(25)26)14(13)8-23/h4,9-10,13-14,17H,2-3,5,7-8H2,1H3,(H,25,26)/t9-,10?,13?,14?/m0/s1
InChIKeyKTDXNMLAVSCAQW-CBWZGZIKSA-N
MW362.38 g/mol
LogP2.65
Rot. Bonds5

About 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 142773178) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID142773178
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)F)c1C#N
InChIInChI=1S/C18H20F2N4O2/c1-9-2-3-24(9)18-12(6-21)11(17(19)20)4-15(22-18)23-7-13-10(5-16(25)26)14(13)8-23/h4,9-10,13-14,17H,2-3,5,7-8H2,1H3,(H,25,26)/t9-,10?,13?,14?/m0/s1
InChIKeyKTDXNMLAVSCAQW-CBWZGZIKSA-N
XLogP2.65
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 142773178) is 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)F)c1C#N.
What is the InChIKey of 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is KTDXNMLAVSCAQW-CBWZGZIKSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-9-2-3-24(9)18-12(6-21)11(17(19)20)4-15(22-18)23-7-13-10(5-16(25)26)14(13)8-23/h4,9-10,13-14,17H,2-3,5,7-8H2,1H3,(H,25,26)/t9-,10?,13?,14?/m0/s1.
What are the key properties of 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 362.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S)-2-methylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 142773178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).