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

C23H25F3N6O3 — CID 139344834

IUPACtert-butyl 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)CCO2
InChIInChI=1S/C23H25F3N6O3/c1-21(2,3)35-20(33)31-13-22(14-31)12-30(8-9-34-22)18-6-7-27-19(29-18)16-10-28-17-5-4-15(11-32(16)17)23(24,25)26/h4-7,10-11H,8-9,12-14H2,1-3H3
InChIKeyCWANWVRLVRILKG-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 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 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 139344834) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is tert-butyl 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 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 CID139344834
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Nametert-butyl 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)CCO2
InChIInChI=1S/C23H25F3N6O3/c1-21(2,3)35-20(33)31-13-22(14-31)12-30(8-9-34-22)18-6-7-27-19(29-18)16-10-28-17-5-4-15(11-32(16)17)23(24,25)26/h4-7,10-11H,8-9,12-14H2,1-3H3
InChIKeyCWANWVRLVRILKG-UHFFFAOYSA-N
XLogP3.64
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 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 139344834) is tert-butyl 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 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 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)CCO2.
What is the InChIKey of tert-butyl 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 CWANWVRLVRILKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-21(2,3)35-20(33)31-13-22(14-31)12-30(8-9-34-22)18-6-7-27-19(29-18)16-10-28-17-5-4-15(11-32(16)17)23(24,25)26/h4-7,10-11H,8-9,12-14H2,1-3H3.
What are the key properties of tert-butyl 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 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 490.49 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 139344834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).