tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C27H29F3N6O3 — CID 139339058

About tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 139339058) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 139339058
• Molecular Formula: C27H29F3N6O3
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.23
• IUPAC Name: tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1
• InChI: InChI=1S/C27H29F3N6O3/c1-15-20(14-38-35-15)16-7-8-18-19(11-31-22(18)10-16)23-21(27(28,29)30)12-32-24(34-23)33-17-6-5-9-36(13-17)25(37)39-26(2,3)4/h7-8,10-12,14,17,31H,5-6,9,13H2,1-4H3,(H,32,33,34)/t17-/m0/s1
• InChIKey: SNBUMCCQMOADCK-KRWDZBQOSA-N
• XLogP: 6.42
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 139339058) is tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1nocc1-c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is SNBUMCCQMOADCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-15-20(14-38-35-15)16-7-8-18-19(11-31-22(18)10-16)23-21(27(28,29)30)12-32-24(34-23)33-17-6-5-9-36(13-17)25(37)39-26(2,3)4/h7-8,10-12,14,17,31H,5-6,9,13H2,1-4H3,(H,32,33,34)/t17-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 542.56 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[6-(3-methyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139339058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).