(3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid

C20H22N4O3S — CID 120952362

IUPAC(3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1ncc2c(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)cc(-c3cccs3)nc21
InChIInChI=1S/C20H22N4O3S/c1-11(2)24-18-14(8-21-24)13(7-16(22-18)17-5-4-6-28-17)19(25)23-9-12(3)15(10-23)20(26)27/h4-8,11-12,15H,9-10H2,1-3H3,(H,26,27)/t12-,15-/m1/s1
InChIKeyGMWTTYSSFQPPNR-IUODEOHRSA-N
MW398.49 g/mol
LogP3.53
Rot. Bonds4

About (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952362) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120952362
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)n1ncc2c(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)cc(-c3cccs3)nc21
InChIInChI=1S/C20H22N4O3S/c1-11(2)24-18-14(8-21-24)13(7-16(22-18)17-5-4-6-28-17)19(25)23-9-12(3)15(10-23)20(26)27/h4-8,11-12,15H,9-10H2,1-3H3,(H,26,27)/t12-,15-/m1/s1
InChIKeyGMWTTYSSFQPPNR-IUODEOHRSA-N
XLogP3.53
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 119372936
tert-butyl 4-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazine-1-carboxylate
CID 31122199
(4-cyclopentylpiperazin-1-yl)-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 55584127
(2R)-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371797
(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 35349590
N,N-dimethyl-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46674063
[2-(aminomethyl)pyrrolidin-1-yl]-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone
CID 119631004
[2-(aminomethyl)pyrrolidin-1-yl]-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 119631003
1-[(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530413
N-(cyclohexylmethyl)-N-methyl-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55563926
3-[(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]butanoic acid
CID 119347907
N-(2-hydroxyethyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 78832388

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 120952362) is (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)n1ncc2c(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)cc(-c3cccs3)nc21.
What is the InChIKey of (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GMWTTYSSFQPPNR-IUODEOHRSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-11(2)24-18-14(8-21-24)13(7-16(22-18)17-5-4-6-28-17)19(25)23-9-12(3)15(10-23)20(26)27/h4-8,11-12,15H,9-10H2,1-3H3,(H,26,27)/t12-,15-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 398.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).