N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N6O5 — CID 155837140

IUPACN-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(C2)OCCC3CCNC(=O)c2ccnn2C)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O3.C2HF3O2/c1-23-14(4-7-22-23)17(25)19-6-3-13-5-8-27-18(13)10-24(11-18)15-9-16(26-2)21-12-20-15;3-2(4,5)1(6)7/h4,7,9,12-13H,3,5-6,8,10-11H2,1-2H3,(H,19,25);(H,6,7)
InChIKeyVLKUSHOXFBODDZ-UHFFFAOYSA-N
MW486.45 g/mol
LogP1.27
Rot. Bonds6

About N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155837140) has the molecular formula C20H25F3N6O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155837140
Molecular FormulaC20H25F3N6O5
Molecular Weight486.45 g/mol
Exact Mass486.18
IUPAC NameN-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC3(C2)OCCC3CCNC(=O)c2ccnn2C)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O3.C2HF3O2/c1-23-14(4-7-22-23)17(25)19-6-3-13-5-8-27-18(13)10-24(11-18)15-9-16(26-2)21-12-20-15;3-2(4,5)1(6)7/h4,7,9,12-13H,3,5-6,8,10-11H2,1-2H3,(H,19,25);(H,6,7)
InChIKeyVLKUSHOXFBODDZ-UHFFFAOYSA-N
XLogP1.27
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155837140) is N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC3(C2)OCCC3CCNC(=O)c2ccnn2C)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VLKUSHOXFBODDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3.C2HF3O2/c1-23-14(4-7-22-23)17(25)19-6-3-13-5-8-27-18(13)10-24(11-18)15-9-16(26-2)21-12-20-15;3-2(4,5)1(6)7/h4,7,9,12-13H,3,5-6,8,10-11H2,1-2H3,(H,19,25);(H,6,7).
What are the key properties of N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.45 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).