tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate

C28H26F3N7O2 — CID 90178701

IUPACtert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(C(F)(F)F)cc(-c5ccc(C#N)nc5)cn34)cn2)CC1
InChIInChI=1S/C28H26F3N7O2/c1-27(2,3)40-26(39)37-10-8-36(9-11-37)24-7-5-19(15-34-24)23-16-35-25-22(28(29,30)31)12-20(17-38(23)25)18-4-6-21(13-32)33-14-18/h4-7,12,14-17H,8-11H2,1-3H3
InChIKeyJZKPSPWQJOMSLU-UHFFFAOYSA-N
MW549.56 g/mol
LogP5.41
Rot. Bonds3

About tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 90178701) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID90178701
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Nametert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(C(F)(F)F)cc(-c5ccc(C#N)nc5)cn34)cn2)CC1
InChIInChI=1S/C28H26F3N7O2/c1-27(2,3)40-26(39)37-10-8-36(9-11-37)24-7-5-19(15-34-24)23-16-35-25-22(28(29,30)31)12-20(17-38(23)25)18-4-6-21(13-32)33-14-18/h4-7,12,14-17H,8-11H2,1-3H3
InChIKeyJZKPSPWQJOMSLU-UHFFFAOYSA-N
XLogP5.41
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 90178701) is tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(C(F)(F)F)cc(-c5ccc(C#N)nc5)cn34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JZKPSPWQJOMSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-27(2,3)40-26(39)37-10-8-36(9-11-37)24-7-5-19(15-34-24)23-16-35-25-22(28(29,30)31)12-20(17-38(23)25)18-4-6-21(13-32)33-14-18/h4-7,12,14-17H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 549.56 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[6-(6-cyano-3-pyridinyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 90178701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).