(2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid

C16H13ClF3N5O4 — CID 68586415

IUPAC(2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid
SMILESCCOC[C@H](Oc1ncnc2c1cnn2-c1ncc(Cl)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C16H13ClF3N5O4/c1-2-28-6-11(15(26)27)29-14-9-5-24-25(12(9)22-7-23-14)13-10(16(18,19)20)3-8(17)4-21-13/h3-5,7,11H,2,6H2,1H3,(H,26,27)/t11-/m0/s1
InChIKeyCIXGWUCWAOZOOR-NSHDSACASA-N
MW431.76 g/mol
LogP2.75
Rot. Bonds7

About (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid

(2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid (PubChem CID 68586415) has the molecular formula C16H13ClF3N5O4 and a molecular weight of 431.76 g/mol. Its IUPAC name is (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid
PubChem CID68586415
Molecular FormulaC16H13ClF3N5O4
Molecular Weight431.76 g/mol
Exact Mass431.06
IUPAC Name(2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid
SMILESCCOC[C@H](Oc1ncnc2c1cnn2-c1ncc(Cl)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C16H13ClF3N5O4/c1-2-28-6-11(15(26)27)29-14-9-5-24-25(12(9)22-7-23-14)13-10(16(18,19)20)3-8(17)4-21-13/h3-5,7,11H,2,6H2,1H3,(H,26,27)/t11-/m0/s1
InChIKeyCIXGWUCWAOZOOR-NSHDSACASA-N
XLogP2.75
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic 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 (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid?
The IUPAC name of (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid (CID 68586415) is (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid?
The canonical SMILES for (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid is CCOC[C@H](Oc1ncnc2c1cnn2-c1ncc(Cl)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid?
The InChIKey is CIXGWUCWAOZOOR-NSHDSACASA-N. The full InChI is InChI=1S/C16H13ClF3N5O4/c1-2-28-6-11(15(26)27)29-14-9-5-24-25(12(9)22-7-23-14)13-10(16(18,19)20)3-8(17)4-21-13/h3-5,7,11H,2,6H2,1H3,(H,26,27)/t11-/m0/s1.
What are the key properties of (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid?
(2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid has a molecular weight of 431.76 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-ethoxypropanoic acid is sourced from PubChem (CID 68586415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).