tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H28F3N5O2 — CID 139365219

IUPACtert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(c1ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n1)C2
InChIInChI=1S/C25H28F3N5O2/c1-24(2,3)35-23(34)33-17-5-4-6-18(33)12-15(11-17)19-9-10-29-22(31-19)20-13-30-21-8-7-16(14-32(20)21)25(26,27)28/h7-10,13-15,17-18H,4-6,11-12H2,1-3H3
InChIKeyNMRZSZZVUXYVLX-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.85
Rot. Bonds2

About tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 139365219) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID139365219
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Nametert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(c1ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n1)C2
InChIInChI=1S/C25H28F3N5O2/c1-24(2,3)35-23(34)33-17-5-4-6-18(33)12-15(11-17)19-9-10-29-22(31-19)20-13-30-21-8-7-16(14-32(20)21)25(26,27)28/h7-10,13-15,17-18H,4-6,11-12H2,1-3H3
InChIKeyNMRZSZZVUXYVLX-UHFFFAOYSA-N
XLogP5.85
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 139365219) is tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(c1ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n1)C2.
What is the InChIKey of tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NMRZSZZVUXYVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c1-24(2,3)35-23(34)33-17-5-4-6-18(33)12-15(11-17)19-9-10-29-22(31-19)20-13-30-21-8-7-16(14-32(20)21)25(26,27)28/h7-10,13-15,17-18H,4-6,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 487.53 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 139365219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).