tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate

C27H27F3N6O2 — CID 90178561

About tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 90178561) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 90178561
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4ccc(-c5cncc(C(F)(F)F)c5)cn34)cn2)CC1
• InChI: InChI=1S/C27H27F3N6O2/c1-26(2,3)38-25(37)35-10-8-34(9-11-35)23-6-4-18(14-32-23)22-16-33-24-7-5-19(17-36(22)24)20-12-21(15-31-13-20)27(28,29)30/h4-7,12-17H,8-11H2,1-3H3
• InChIKey: ZITRULHCVXBTDE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 75.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 90178561) is tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4ccc(-c5cncc(C(F)(F)F)c5)cn34)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is ZITRULHCVXBTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-26(2,3)38-25(37)35-10-8-34(9-11-35)23-6-4-18(14-32-23)22-16-33-24-7-5-19(17-36(22)24)20-12-21(15-31-13-20)27(28,29)30/h4-7,12-17H,8-11H2,1-3H3.

What are the key properties of tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 524.55 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[6-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 90178561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).