tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate

C16H26F2N4O2 — CID 75502693

IUPACtert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccn(CC(F)F)n2)CC1
InChIInChI=1S/C16H26F2N4O2/c1-16(2,3)24-15(23)21-8-4-5-12(6-9-21)19-14-7-10-22(20-14)11-13(17)18/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,19,20)
InChIKeyZYGPQUUYZKHEDI-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate

tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate (PubChem CID 75502693) has the molecular formula C16H26F2N4O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate
PubChem CID75502693
Molecular FormulaC16H26F2N4O2
Molecular Weight344.41 g/mol
Exact Mass344.20
IUPAC Nametert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccn(CC(F)F)n2)CC1
InChIInChI=1S/C16H26F2N4O2/c1-16(2,3)24-15(23)21-8-4-5-12(6-9-21)19-14-7-10-22(20-14)11-13(17)18/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,19,20)
InChIKeyZYGPQUUYZKHEDI-UHFFFAOYSA-N
XLogP3.35
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate (CID 75502693) is tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ccn(CC(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate?
The InChIKey is ZYGPQUUYZKHEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N4O2/c1-16(2,3)24-15(23)21-8-4-5-12(6-9-21)19-14-7-10-22(20-14)11-13(17)18/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate?
tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 75502693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).