N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C19H22F3N5O6 — CID 155869968

IUPACN-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C(=O)N2CCC3(CC(NC(=O)c4cnn(C)c4)C3)C2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O4.C2HF3O2/c1-21-9-11(8-18-21)15(23)19-12-6-17(7-12)3-4-22(10-17)16(24)13-5-14(25-2)20-26-13;3-2(4,5)1(6)7/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,19,23);(H,6,7)
InChIKeyDVWWACFJNBDULF-UHFFFAOYSA-N
MW473.41 g/mol
LogP1.47
Rot. Bonds4

About N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155869968) has the molecular formula C19H22F3N5O6 and a molecular weight of 473.41 g/mol. Its IUPAC name is N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155869968
Molecular FormulaC19H22F3N5O6
Molecular Weight473.41 g/mol
Exact Mass473.15
IUPAC NameN-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C(=O)N2CCC3(CC(NC(=O)c4cnn(C)c4)C3)C2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N5O4.C2HF3O2/c1-21-9-11(8-18-21)15(23)19-12-6-17(7-12)3-4-22(10-17)16(24)13-5-14(25-2)20-26-13;3-2(4,5)1(6)7/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,19,23);(H,6,7)
InChIKeyDVWWACFJNBDULF-UHFFFAOYSA-N
XLogP1.47
TPSA139.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155869968) is N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(C(=O)N2CCC3(CC(NC(=O)c4cnn(C)c4)C3)C2)on1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DVWWACFJNBDULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4.C2HF3O2/c1-21-9-11(8-18-21)15(23)19-12-6-17(7-12)3-4-22(10-17)16(24)13-5-14(25-2)20-26-13;3-2(4,5)1(6)7/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,19,23);(H,6,7).
What are the key properties of N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 473.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-methoxy-1,2-oxazole-5-carbonyl)-6-azaspiro[3.4]octan-2-yl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).