tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane

C18H26F3N5O2 — CID 145169422

IUPACtert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(F)(F)F)nc3n2)CC1
InChIInChI=1S/C16H20F3N5O2.C2H6/c1-15(2,3)26-14(25)24-8-6-23(7-9-24)11-5-4-10-12(21-11)22-13(20-10)16(17,18)19;1-2/h4-5H,6-9H2,1-3H3,(H,20,21,22);1-2H3
InChIKeyHFDGEFPJMKYUIS-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.06
Rot. Bonds1

About tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane

tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane (PubChem CID 145169422) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane
PubChem CID145169422
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(F)(F)F)nc3n2)CC1
InChIInChI=1S/C16H20F3N5O2.C2H6/c1-15(2,3)26-14(25)24-8-6-23(7-9-24)11-5-4-10-12(21-11)22-13(20-10)16(17,18)19;1-2/h4-5H,6-9H2,1-3H3,(H,20,21,22);1-2H3
InChIKeyHFDGEFPJMKYUIS-UHFFFAOYSA-N
XLogP4.06
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate
CID 86664354
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperazine-1-carboxylate
CID 171778034
tert-butyl 4-(5-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-2-yl)piperazine-1-carboxylate
CID 146275994
tert-butyl 4-[(7R)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]piperazine-1-carboxylate
CID 91666158
tert-butyl 4-(5-amino-6-methoxy-2-pyridinyl)piperazine-1-carboxylate;ethane
CID 145279147
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
CID 99978985
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane (CID 145169422) is tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(F)(F)F)nc3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane?
The InChIKey is HFDGEFPJMKYUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2.C2H6/c1-15(2,3)26-14(25)24-8-6-23(7-9-24)11-5-4-10-12(21-11)22-13(20-10)16(17,18)19;1-2/h4-5H,6-9H2,1-3H3,(H,20,21,22);1-2H3.
What are the key properties of tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane has a molecular weight of 401.43 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 145169422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).