tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate

C15H24F3N5O2 — CID 89456953

IUPACtert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(N)cnn2CC(F)F)CC(F)C1
InChIInChI=1S/C15H24F3N5O2/c1-15(2,3)25-14(24)22-5-4-21(7-10(16)8-22)13-11(19)6-20-23(13)9-12(17)18/h6,10,12H,4-5,7-9,19H2,1-3H3
InChIKeyZMXUVPJZVVCBRK-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate (PubChem CID 89456953) has the molecular formula C15H24F3N5O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate
PubChem CID89456953
Molecular FormulaC15H24F3N5O2
Molecular Weight363.38 g/mol
Exact Mass363.19
IUPAC Nametert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(N)cnn2CC(F)F)CC(F)C1
InChIInChI=1S/C15H24F3N5O2/c1-15(2,3)25-14(24)22-5-4-21(7-10(16)8-22)13-11(19)6-20-23(13)9-12(17)18/h6,10,12H,4-5,7-9,19H2,1-3H3
InChIKeyZMXUVPJZVVCBRK-UHFFFAOYSA-N
XLogP2.13
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate (CID 89456953) is tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(N)cnn2CC(F)F)CC(F)C1.
What is the InChIKey of tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate?
The InChIKey is ZMXUVPJZVVCBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O2/c1-15(2,3)25-14(24)22-5-4-21(7-10(16)8-22)13-11(19)6-20-23(13)9-12(17)18/h6,10,12H,4-5,7-9,19H2,1-3H3.
What are the key properties of tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate has a molecular weight of 363.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-1-(2,2-difluoroethyl)pyrazol-5-yl]-6-fluoro-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 89456953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).