(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide

C26H28F3N7O2 — CID 139339442

About (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide

(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 139339442) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide
• PubChem CID: 139339442
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide
• SMILES: Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CNC[C@H](C(=O)N(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1
• InChI: InChI=1S/C26H28F3N7O2/c1-13-22(14(2)38-35-13)15-5-6-18-19(11-31-21(18)8-15)23-20(26(27,28)29)12-32-25(34-23)33-17-7-16(9-30-10-17)24(37)36(3)4/h5-6,8,11-12,16-17,30-31H,7,9-10H2,1-4H3,(H,32,33,34)/t16-,17+/m1/s1
• InChIKey: XEGUJKLFJHWEKK-SJORKVTESA-N
• XLogP: 4.39
• TPSA: 111.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide (CID 139339442) is (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide.

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

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

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

The InChIKey is XEGUJKLFJHWEKK-SJORKVTESA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-13-22(14(2)38-35-13)15-5-6-18-19(11-31-21(18)8-15)23-20(26(27,28)29)12-32-25(34-23)33-17-7-16(9-30-10-17)24(37)36(3)4/h5-6,8,11-12,16-17,30-31H,7,9-10H2,1-4H3,(H,32,33,34)/t16-,17+/m1/s1.

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

(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 527.55 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 139339442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).