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

C22H24F3N7O3 — CID 139344625

IUPACtert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC1C(N)=O
InChIInChI=1S/C22H24F3N7O3/c1-21(2,3)35-20(34)31-9-8-30(12-15(31)18(26)33)17-6-7-27-19(29-17)14-10-28-16-5-4-13(11-32(14)16)22(23,24)25/h4-7,10-11,15H,8-9,12H2,1-3H3,(H2,26,33)
InChIKeyRTJHGJSFLJQLOW-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.72
Rot. Bonds3

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

tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139344625) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139344625
Molecular FormulaC22H24F3N7O3
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Nametert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC1C(N)=O
InChIInChI=1S/C22H24F3N7O3/c1-21(2,3)35-20(34)31-9-8-30(12-15(31)18(26)33)17-6-7-27-19(29-17)14-10-28-16-5-4-13(11-32(14)16)22(23,24)25/h4-7,10-11,15H,8-9,12H2,1-3H3,(H2,26,33)
InChIKeyRTJHGJSFLJQLOW-UHFFFAOYSA-N
XLogP2.72
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139344625) is tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccnc(-c3cnc4ccc(C(F)(F)F)cn34)n2)CC1C(N)=O.
What is the InChIKey of tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is RTJHGJSFLJQLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-21(2,3)35-20(34)31-9-8-30(12-15(31)18(26)33)17-6-7-27-19(29-17)14-10-28-16-5-4-13(11-32(14)16)22(23,24)25/h4-7,10-11,15H,8-9,12H2,1-3H3,(H2,26,33).
What are the key properties of tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139344625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).