(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid

C24H23F3N6O4 — CID 139330951

About (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid

(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid (PubChem CID 139330951) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid
• PubChem CID: 139330951
• Molecular Formula: C24H23F3N6O4
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.17
• IUPAC Name: (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)O)C4)ncc3C(F)(F)F)c[nH]c2c1
• InChI: InChI=1S/C24H23F3N6O4/c1-11-20(12(2)37-32-11)13-3-4-16-17(7-28-19(16)5-13)21-18(24(25,26)27)8-29-22(31-21)30-14-6-15(34)10-33(9-14)23(35)36/h3-5,7-8,14-15,28,34H,6,9-10H2,1-2H3,(H,35,36)(H,29,30,31)/t14-,15+/m0/s1
• InChIKey: SKRXLEALOGMLDK-LSDHHAIUSA-N
• XLogP: 4.44
• TPSA: 140.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid?

The IUPAC name of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid (CID 139330951) is (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid.

What is the SMILES notation for (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid?

The canonical SMILES for (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)O)C4)ncc3C(F)(F)F)c[nH]c2c1.

What is the InChIKey of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid?

The InChIKey is SKRXLEALOGMLDK-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c1-11-20(12(2)37-32-11)13-3-4-16-17(7-28-19(16)5-13)21-18(24(25,26)27)8-29-22(31-21)30-14-6-15(34)10-33(9-14)23(35)36/h3-5,7-8,14-15,28,34H,6,9-10H2,1-2H3,(H,35,36)(H,29,30,31)/t14-,15+/m0/s1.

What are the key properties of (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid?

(3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid has a molecular weight of 516.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 139330951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).