tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate

C15H21F3N4O3 — CID 164522773

IUPACtert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate
SMILESCn1cc(C(F)(F)C(=O)N(F)C2CC(NC(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)20-10-5-11(6-10)22(18)12(23)15(16,17)9-7-19-21(4)8-9/h7-8,10-11H,5-6H2,1-4H3,(H,20,24)
InChIKeyALUJCNLKBJQXRT-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate

tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate (PubChem CID 164522773) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate
PubChem CID164522773
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Nametert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate
SMILESCn1cc(C(F)(F)C(=O)N(F)C2CC(NC(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)20-10-5-11(6-10)22(18)12(23)15(16,17)9-7-19-21(4)8-9/h7-8,10-11H,5-6H2,1-4H3,(H,20,24)
InChIKeyALUJCNLKBJQXRT-UHFFFAOYSA-N
XLogP2.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-amino-2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamate
CID 165832915
tert-butyl N-methyl-N-[(1R)-1-(1-methylpyrazol-4-yl)-2-oxo-2-[[2-oxo-2-(propylamino)ethyl]-propylamino]ethyl]carbamate
CID 99787124
tert-butyl (3R,5S)-3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-5-fluoropiperidine-1-carboxylate
CID 163213122
Tert-butyl 5-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]-3,3-difluoropiperidine-1-carboxylate
CID 163213124
tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclopentyl]carbamate
CID 164522774
tert-butyl N-[3-[4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
CID 166007408
tert-butyl N-[3-[3-methyl-4-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]carbamate
CID 166007428
2-(1-Methylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 60998173
2-(1-Ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 103569820
2-(1-Propylpyrazol-4-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 103572092
tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate
CID 104954057
tert-butyl N-[3-[1-(1-ethylpyrazol-4-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 104955560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate (CID 164522773) is tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate is Cn1cc(C(F)(F)C(=O)N(F)C2CC(NC(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate?
The InChIKey is ALUJCNLKBJQXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)20-10-5-11(6-10)22(18)12(23)15(16,17)9-7-19-21(4)8-9/h7-8,10-11H,5-6H2,1-4H3,(H,20,24).
What are the key properties of tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate?
tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate has a molecular weight of 362.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate is sourced from PubChem (CID 164522773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).