(3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H13F3N4O3 — CID 166254692

IUPAC(3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1[nH]nc2ncc(C(=O)N3C[C@H](C(=O)O)[C@@H](C(F)(F)F)C3)cc12
InChIInChI=1S/C14H13F3N4O3/c1-6-8-2-7(3-18-11(8)20-19-6)12(22)21-4-9(13(23)24)10(5-21)14(15,16)17/h2-3,9-10H,4-5H2,1H3,(H,23,24)(H,18,19,20)/t9-,10-/m0/s1
InChIKeyVDSHPDZOGRFWQH-UWVGGRQHSA-N
MW342.28 g/mol
LogP1.60
Rot. Bonds2

About (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 166254692) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID166254692
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name(3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1[nH]nc2ncc(C(=O)N3C[C@H](C(=O)O)[C@@H](C(F)(F)F)C3)cc12
InChIInChI=1S/C14H13F3N4O3/c1-6-8-2-7(3-18-11(8)20-19-6)12(22)21-4-9(13(23)24)10(5-21)14(15,16)17/h2-3,9-10H,4-5H2,1H3,(H,23,24)(H,18,19,20)/t9-,10-/m0/s1
InChIKeyVDSHPDZOGRFWQH-UWVGGRQHSA-N
XLogP1.60
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 166254692) is (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1[nH]nc2ncc(C(=O)N3C[C@H](C(=O)O)[C@@H](C(F)(F)F)C3)cc12.
What is the InChIKey of (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VDSHPDZOGRFWQH-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-6-8-2-7(3-18-11(8)20-19-6)12(22)21-4-9(13(23)24)10(5-21)14(15,16)17/h2-3,9-10H,4-5H2,1H3,(H,23,24)(H,18,19,20)/t9-,10-/m0/s1.
What are the key properties of (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 342.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166254692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).