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

C19H22F2N4O3 — CID 142773186

IUPAC2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@@H]1N(c2nc(N3CC4C(CC(=O)O)C4C3)cc(C(F)F)c2C#N)C[C@@]1(C)O
InChIInChI=1S/C19H22F2N4O3/c1-9-19(2,28)8-25(9)18-12(5-22)11(17(20)21)3-15(23-18)24-6-13-10(4-16(26)27)14(13)7-24/h3,9-10,13-14,17,28H,4,6-8H2,1-2H3,(H,26,27)/t9-,10?,13?,14?,19+/m0/s1
InChIKeyJDKXHSKHPARJRB-CGHHAMNPSA-N
MW392.41 g/mol
LogP2.01
Rot. Bonds5

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

2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 142773186) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-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,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID142773186
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESC[C@@H]1N(c2nc(N3CC4C(CC(=O)O)C4C3)cc(C(F)F)c2C#N)C[C@@]1(C)O
InChIInChI=1S/C19H22F2N4O3/c1-9-19(2,28)8-25(9)18-12(5-22)11(17(20)21)3-15(23-18)24-6-13-10(4-16(26)27)14(13)7-24/h3,9-10,13-14,17,28H,4,6-8H2,1-2H3,(H,26,27)/t9-,10?,13?,14?,19+/m0/s1
InChIKeyJDKXHSKHPARJRB-CGHHAMNPSA-N
XLogP2.01
TPSA100.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-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,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 142773186) is 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-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,3R)-3-hydroxy-2,3-dimethylazetidin-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,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is C[C@@H]1N(c2nc(N3CC4C(CC(=O)O)C4C3)cc(C(F)F)c2C#N)C[C@@]1(C)O.
What is the InChIKey of 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is JDKXHSKHPARJRB-CGHHAMNPSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-9-19(2,28)8-25(9)18-12(5-22)11(17(20)21)3-15(23-18)24-6-13-10(4-16(26)27)14(13)7-24/h3,9-10,13-14,17,28H,4,6-8H2,1-2H3,(H,26,27)/t9-,10?,13?,14?,19+/m0/s1.
What are the key properties of 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 392.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-cyano-4-(difluoromethyl)-6-[(2S,3R)-3-hydroxy-2,3-dimethylazetidin-1-yl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 142773186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).