(2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid

C23H23F3N8O3 — CID 139331241

IUPAC(2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CC[C@@H](C)N(C(=O)O)C4)ncc3C(F)(F)F)[nH]nc2n1
InChIInChI=1S/C23H23F3N8O3/c1-10-4-5-13(9-34(10)22(35)36)28-21-27-8-15(23(24,25)26)19(30-21)18-14-6-7-16(29-20(14)32-31-18)17-11(2)33-37-12(17)3/h6-8,10,13H,4-5,9H2,1-3H3,(H,35,36)(H,27,28,30)(H,29,31,32)/t10-,13-/m1/s1
InChIKeyFWXKMGBGALIVJL-ZWNOBZJWSA-N
MW516.48 g/mol
LogP4.65
Rot. Bonds4

About (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid

(2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 139331241) has the molecular formula C23H23F3N8O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
PubChem CID139331241
Molecular FormulaC23H23F3N8O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC Name(2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CC[C@@H](C)N(C(=O)O)C4)ncc3C(F)(F)F)[nH]nc2n1
InChIInChI=1S/C23H23F3N8O3/c1-10-4-5-13(9-34(10)22(35)36)28-21-27-8-15(23(24,25)26)19(30-21)18-14-6-7-16(29-20(14)32-31-18)17-11(2)33-37-12(17)3/h6-8,10,13H,4-5,9H2,1-3H3,(H,35,36)(H,27,28,30)(H,29,31,32)/t10-,13-/m1/s1
InChIKeyFWXKMGBGALIVJL-ZWNOBZJWSA-N
XLogP4.65
TPSA145.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (CID 139331241) is (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CC[C@@H](C)N(C(=O)O)C4)ncc3C(F)(F)F)[nH]nc2n1.
What is the InChIKey of (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is FWXKMGBGALIVJL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C23H23F3N8O3/c1-10-4-5-13(9-34(10)22(35)36)28-21-27-8-15(23(24,25)26)19(30-21)18-14-6-7-16(29-20(14)32-31-18)17-11(2)33-37-12(17)3/h6-8,10,13H,4-5,9H2,1-3H3,(H,35,36)(H,27,28,30)(H,29,31,32)/t10-,13-/m1/s1.
What are the key properties of (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
(2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 516.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139331241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).