9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O6 — CID 171686050

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(CC(Oc4ncccn4)CO3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.2C2HF3O2/c1-21-10-14(9-20-21)11-22-7-2-4-17(13-22)8-15(12-23-17)24-16-18-5-3-6-19-16;2*3-2(4,5)1(6)7/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3;2*(H,6,7)
InChIKeyICMKUQFLECAYMN-UHFFFAOYSA-N
MW557.45 g/mol
LogP2.68
Rot. Bonds4

About 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686050) has the molecular formula C21H25F6N5O6 and a molecular weight of 557.45 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686050
Molecular FormulaC21H25F6N5O6
Molecular Weight557.45 g/mol
Exact Mass557.17
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCCC3(CC(Oc4ncccn4)CO3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.2C2HF3O2/c1-21-10-14(9-20-21)11-22-7-2-4-17(13-22)8-15(12-23-17)24-16-18-5-3-6-19-16;2*3-2(4,5)1(6)7/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3;2*(H,6,7)
InChIKeyICMKUQFLECAYMN-UHFFFAOYSA-N
XLogP2.68
TPSA139.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 171686050) is 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCCC3(CC(Oc4ncccn4)CO3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ICMKUQFLECAYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.2C2HF3O2/c1-21-10-14(9-20-21)11-22-7-2-4-17(13-22)8-15(12-23-17)24-16-18-5-3-6-19-16;2*3-2(4,5)1(6)7/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3;2*(H,6,7).
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yloxy-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).