2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid

C21H18N6O3S — CID 134539831

IUPAC2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid
SMILESCNC(=O)[C@@H]1CCN1c1cc(C(=O)O)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C21H18N6O3S/c1-22-20(28)16-5-6-26(16)18-10-12(21(29)30)9-15(24-18)13-11-23-27-7-4-14(25-19(13)27)17-3-2-8-31-17/h2-4,7-11,16H,5-6H2,1H3,(H,22,28)(H,29,30)/t16-/m0/s1
InChIKeyHGPSSAVJZSPQKG-INIZCTEOSA-N
MW434.48 g/mol
LogP2.54
Rot. Bonds5

About 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid

2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid (PubChem CID 134539831) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid
PubChem CID134539831
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid
SMILESCNC(=O)[C@@H]1CCN1c1cc(C(=O)O)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C21H18N6O3S/c1-22-20(28)16-5-6-26(16)18-10-12(21(29)30)9-15(24-18)13-11-23-27-7-4-14(25-19(13)27)17-3-2-8-31-17/h2-4,7-11,16H,5-6H2,1H3,(H,22,28)(H,29,30)/t16-/m0/s1
InChIKeyHGPSSAVJZSPQKG-INIZCTEOSA-N
XLogP2.54
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid (CID 134539831) is 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid is CNC(=O)[C@@H]1CCN1c1cc(C(=O)O)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.
What is the InChIKey of 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid?
The InChIKey is HGPSSAVJZSPQKG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-22-20(28)16-5-6-26(16)18-10-12(21(29)30)9-15(24-18)13-11-23-27-7-4-14(25-19(13)27)17-3-2-8-31-17/h2-4,7-11,16H,5-6H2,1H3,(H,22,28)(H,29,30)/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid?
2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid has a molecular weight of 434.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 134539831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).