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

C28H31F3N8O4 — CID 139330983

IUPAC(2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-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)nn(C3CCCCO3)c2n1
InChIInChI=1S/C28H31F3N8O4/c1-14-7-8-17(13-38(14)27(40)41)33-26-32-12-19(28(29,30)31)24(35-26)23-18-9-10-20(22-15(2)37-43-16(22)3)34-25(18)39(36-23)21-6-4-5-11-42-21/h9-10,12,14,17,21H,4-8,11,13H2,1-3H3,(H,40,41)(H,32,33,35)/t14-,17-,21?/m1/s1
InChIKeyAMJYDXMKDROJGW-ULUSDLDDSA-N
MW600.60 g/mol
LogP5.82
Rot. Bonds5

About (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-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)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (PubChem CID 139330983) has the molecular formula C28H31F3N8O4 and a molecular weight of 600.60 g/mol. Its IUPAC name is (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-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)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid
PubChem CID139330983
Molecular FormulaC28H31F3N8O4
Molecular Weight600.60 g/mol
Exact Mass600.24
IUPAC Name(2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-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)nn(C3CCCCO3)c2n1
InChIInChI=1S/C28H31F3N8O4/c1-14-7-8-17(13-38(14)27(40)41)33-26-32-12-19(28(29,30)31)24(35-26)23-18-9-10-20(22-15(2)37-43-16(22)3)34-25(18)39(36-23)21-6-4-5-11-42-21/h9-10,12,14,17,21H,4-8,11,13H2,1-3H3,(H,40,41)(H,32,33,35)/t14-,17-,21?/m1/s1
InChIKeyAMJYDXMKDROJGW-ULUSDLDDSA-N
XLogP5.82
TPSA144.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-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)-1-(oxan-2-yl)pyrazolo[5,4-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)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid (CID 139330983) is (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-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)-1-(oxan-2-yl)pyrazolo[5,4-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)-1-(oxan-2-yl)pyrazolo[5,4-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)nn(C3CCCCO3)c2n1.
What is the InChIKey of (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is AMJYDXMKDROJGW-ULUSDLDDSA-N. The full InChI is InChI=1S/C28H31F3N8O4/c1-14-7-8-17(13-38(14)27(40)41)33-26-32-12-19(28(29,30)31)24(35-26)23-18-9-10-20(22-15(2)37-43-16(22)3)34-25(18)39(36-23)21-6-4-5-11-42-21/h9-10,12,14,17,21H,4-8,11,13H2,1-3H3,(H,40,41)(H,32,33,35)/t14-,17-,21?/m1/s1.
What are the key properties of (2R,5R)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-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)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 600.60 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139330983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).