(2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid

C20H22N4O3S — CID 122116223

IUPAC(2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)c12
InChIInChI=1S/C20H22N4O3S/c1-11-17-14(19(25)24-8-4-6-13(12(24)2)20(26)27)10-15(16-7-5-9-28-16)21-18(17)23(3)22-11/h5,7,9-10,12-13H,4,6,8H2,1-3H3,(H,26,27)/t12-,13-/m1/s1
InChIKeyDIZMMHJULKORFR-CHWSQXEVSA-N
MW398.49 g/mol
LogP3.33
Rot. Bonds3

About (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116223) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122116223
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCc1nn(C)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)c12
InChIInChI=1S/C20H22N4O3S/c1-11-17-14(19(25)24-8-4-6-13(12(24)2)20(26)27)10-15(16-7-5-9-28-16)21-18(17)23(3)22-11/h5,7,9-10,12-13H,4,6,8H2,1-3H3,(H,26,27)/t12-,13-/m1/s1
InChIKeyDIZMMHJULKORFR-CHWSQXEVSA-N
XLogP3.33
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid (CID 122116223) is (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid is Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)c12.
What is the InChIKey of (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is DIZMMHJULKORFR-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-11-17-14(19(25)24-8-4-6-13(12(24)2)20(26)27)10-15(16-7-5-9-28-16)21-18(17)23(3)22-11/h5,7,9-10,12-13H,4,6,8H2,1-3H3,(H,26,27)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 398.49 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).