tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate

C25H29F3N6O3 — CID 139344618

IUPACtert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n1)CC(C)(C)O2
InChIInChI=1S/C25H29F3N6O3/c1-22(2,3)36-21(35)33-14-24(15-33)13-32(12-23(4,5)37-24)19-8-9-29-20(31-19)17-10-30-18-7-6-16(11-34(17)18)25(26,27)28/h6-11H,12-15H2,1-5H3
InChIKeyOHABWXZDRIZDIC-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139344618) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139344618
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Nametert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n1)CC(C)(C)O2
InChIInChI=1S/C25H29F3N6O3/c1-22(2,3)36-21(35)33-14-24(15-33)13-32(12-23(4,5)37-24)19-8-9-29-20(31-19)17-10-30-18-7-6-16(11-34(17)18)25(26,27)28/h6-11H,12-15H2,1-5H3
InChIKeyOHABWXZDRIZDIC-UHFFFAOYSA-N
XLogP4.41
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate (CID 139344618) is tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n1)CC(C)(C)O2.
What is the InChIKey of tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is OHABWXZDRIZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-22(2,3)36-21(35)33-14-24(15-33)13-32(12-23(4,5)37-24)19-8-9-29-20(31-19)17-10-30-18-7-6-16(11-34(17)18)25(26,27)28/h6-11H,12-15H2,1-5H3.
What are the key properties of tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139344618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).