(1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C17H17F3N4O3 — CID 162672331

IUPAC(1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESC[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H17F3N4O3/c1-7-12(25)6-24(7)15-8(3-21)11(17(18,19)20)2-13(22-15)23-4-9-10(5-23)14(9)16(26)27/h2,7,9-10,12,14,25H,4-6H2,1H3,(H,26,27)/t7-,9-,10+,12+,14?/m0/s1
InChIKeyIQPHSELWDGHVKK-IPJMLPSFSA-N
MW382.34 g/mol
LogP1.31
Rot. Bonds3

About (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162672331) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162672331
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name(1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESC[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H17F3N4O3/c1-7-12(25)6-24(7)15-8(3-21)11(17(18,19)20)2-13(22-15)23-4-9-10(5-23)14(9)16(26)27/h2,7,9-10,12,14,25H,4-6H2,1H3,(H,26,27)/t7-,9-,10+,12+,14?/m0/s1
InChIKeyIQPHSELWDGHVKK-IPJMLPSFSA-N
XLogP1.31
TPSA100.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162672331) is (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is C[C@H]1[C@H](O)CN1c1nc(N2C[C@@H]3C(C(=O)O)[C@@H]3C2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is IQPHSELWDGHVKK-IPJMLPSFSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-7-12(25)6-24(7)15-8(3-21)11(17(18,19)20)2-13(22-15)23-4-9-10(5-23)14(9)16(26)27/h2,7,9-10,12,14,25H,4-6H2,1H3,(H,26,27)/t7-,9-,10+,12+,14?/m0/s1.
What are the key properties of (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 382.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-cyano-6-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162672331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).