tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate

C27H32F3N5O4 — CID 146386214

About tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 146386214) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate
• PubChem CID: 146386214
• Molecular Formula: C27H32F3N5O4
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.24
• IUPAC Name: tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cn3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
• InChI: InChI=1S/C27H32F3N5O4/c1-25(2,3)39-24(37)34-11-9-16(10-12-34)19-14-35-15-20(17(26(4,5)38)13-22(35)32-19)33-23(36)18-7-6-8-21(31-18)27(28,29)30/h6-8,13-16,38H,9-12H2,1-5H3,(H,33,36)
• InChIKey: TYASUPTZEBYDPA-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 109.06 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	547.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate (CID 146386214) is tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cn3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1.

What is the InChIKey of tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate?

The InChIKey is TYASUPTZEBYDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-25(2,3)39-24(37)34-11-9-16(10-12-34)19-14-35-15-20(17(26(4,5)38)13-22(35)32-19)33-23(36)18-7-6-8-21(31-18)27(28,29)30/h6-8,13-16,38H,9-12H2,1-5H3,(H,33,36).

What are the key properties of tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 547.58 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(2-hydroxypropan-2-yl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146386214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).