8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C18H23F3N6O4 — CID 118742949

IUPAC8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOC3(COCCN(Cc4ccn[nH]4)C3)C2)nc1
InChIInChI=1S/C16H22N6O2.C2HF3O2/c1-3-17-15(18-4-1)22-7-9-24-16(12-22)11-21(6-8-23-13-16)10-14-2-5-19-20-14;3-2(4,5)1(6)7/h1-5H,6-13H2,(H,19,20);(H,6,7)
InChIKeyBQKUOGSCYLMLHH-UHFFFAOYSA-N
MW444.41 g/mol
LogP0.94
Rot. Bonds3

About 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118742949) has the molecular formula C18H23F3N6O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118742949
Molecular FormulaC18H23F3N6O4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOC3(COCCN(Cc4ccn[nH]4)C3)C2)nc1
InChIInChI=1S/C16H22N6O2.C2HF3O2/c1-3-17-15(18-4-1)22-7-9-24-16(12-22)11-21(6-8-23-13-16)10-14-2-5-19-20-14;3-2(4,5)1(6)7/h1-5H,6-13H2,(H,19,20);(H,6,7)
InChIKeyBQKUOGSCYLMLHH-UHFFFAOYSA-N
XLogP0.94
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118742949) is 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCOC3(COCCN(Cc4ccn[nH]4)C3)C2)nc1.
What is the InChIKey of 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is BQKUOGSCYLMLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.C2HF3O2/c1-3-17-15(18-4-1)22-7-9-24-16(12-22)11-21(6-8-23-13-16)10-14-2-5-19-20-14;3-2(4,5)1(6)7/h1-5H,6-13H2,(H,19,20);(H,6,7).
What are the key properties of 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 444.41 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-pyrazol-5-ylmethyl)-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).