[(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C17H22F5N3O2 — CID 135251235

IUPAC[(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC[C@@H](OC(=O)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)C2)C(F)(F)F
InChIInChI=1S/C17H22F5N3O2/c1-2-13(17(20,21)22)27-15(26)24-5-3-16(4-6-24)7-12(8-16)25-10-11(9-23-25)14(18)19/h9-10,12-14H,2-8H2,1H3/t13-/m1/s1
InChIKeyUHGLMWINAXJYOA-CYBMUJFWSA-N
MW395.37 g/mol
LogP4.72
Rot. Bonds4

About [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

[(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135251235) has the molecular formula C17H22F5N3O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135251235
Molecular FormulaC17H22F5N3O2
Molecular Weight395.37 g/mol
Exact Mass395.16
IUPAC Name[(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC[C@@H](OC(=O)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)C2)C(F)(F)F
InChIInChI=1S/C17H22F5N3O2/c1-2-13(17(20,21)22)27-15(26)24-5-3-16(4-6-24)7-12(8-16)25-10-11(9-23-25)14(18)19/h9-10,12-14H,2-8H2,1H3/t13-/m1/s1
InChIKeyUHGLMWINAXJYOA-CYBMUJFWSA-N
XLogP4.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 135251235) is [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is CC[C@@H](OC(=O)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)C2)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is UHGLMWINAXJYOA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22F5N3O2/c1-2-13(17(20,21)22)27-15(26)24-5-3-16(4-6-24)7-12(8-16)25-10-11(9-23-25)14(18)19/h9-10,12-14H,2-8H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
[(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135251235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).