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

C25H25F3N6O3 — CID 139331159

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

3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid (PubChem CID 139331159) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
• PubChem CID: 139331159
• Molecular Formula: C25H25F3N6O3
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.19
• IUPAC Name: 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CN(C(=O)O)CCC4C)ncc3C(F)(F)F)c[nH]c2c1
• InChI: InChI=1S/C25H25F3N6O3/c1-12-6-7-34(24(35)36)11-20(12)31-23-30-10-18(25(26,27)28)22(32-23)17-9-29-19-8-15(4-5-16(17)19)21-13(2)33-37-14(21)3/h4-5,8-10,12,20,29H,6-7,11H2,1-3H3,(H,35,36)(H,30,31,32)
• InChIKey: ZPIKEZYERFKNBM-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 120.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid (CID 139331159) is 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid.

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

The canonical SMILES for 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CN(C(=O)O)CCC4C)ncc3C(F)(F)F)c[nH]c2c1.

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

The InChIKey is ZPIKEZYERFKNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-12-6-7-34(24(35)36)11-20(12)31-23-30-10-18(25(26,27)28)22(32-23)17-9-29-19-8-15(4-5-16(17)19)21-13(2)33-37-14(21)3/h4-5,8-10,12,20,29H,6-7,11H2,1-3H3,(H,35,36)(H,30,31,32).

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

3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid has a molecular weight of 514.51 g/mol, XLogP of 5.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 139331159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).