tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid

C15H18F3N5O3 — CID 67057851

IUPACtert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc2ncc(C(=O)NCC(F)(F)F)cc2[nH]1)C(=O)O
InChIInChI=1S/C15H18F3N5O3/c1-14(2,3)23(13(25)26)6-10-21-9-4-8(5-19-11(9)22-10)12(24)20-7-15(16,17)18/h4-5H,6-7H2,1-3H3,(H,20,24)(H,25,26)(H,19,21,22)
InChIKeyUFHSETRMFUOKOH-UHFFFAOYSA-N
MW373.34 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid

tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid (PubChem CID 67057851) has the molecular formula C15H18F3N5O3 and a molecular weight of 373.34 g/mol. Its IUPAC name is tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid
PubChem CID67057851
Molecular FormulaC15H18F3N5O3
Molecular Weight373.34 g/mol
Exact Mass373.14
IUPAC Nametert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc2ncc(C(=O)NCC(F)(F)F)cc2[nH]1)C(=O)O
InChIInChI=1S/C15H18F3N5O3/c1-14(2,3)23(13(25)26)6-10-21-9-4-8(5-19-11(9)22-10)12(24)20-7-15(16,17)18/h4-5H,6-7H2,1-3H3,(H,20,24)(H,25,26)(H,19,21,22)
InChIKeyUFHSETRMFUOKOH-UHFFFAOYSA-N
XLogP2.53
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid (CID 67057851) is tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid is CC(C)(C)N(Cc1nc2ncc(C(=O)NCC(F)(F)F)cc2[nH]1)C(=O)O.
What is the InChIKey of tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid?
The InChIKey is UFHSETRMFUOKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O3/c1-14(2,3)23(13(25)26)6-10-21-9-4-8(5-19-11(9)22-10)12(24)20-7-15(16,17)18/h4-5H,6-7H2,1-3H3,(H,20,24)(H,25,26)(H,19,21,22).
What are the key properties of tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid?
tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid has a molecular weight of 373.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[6-(2,2,2-trifluoroethylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 67057851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).