9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H28F6N6O4 — CID 155847835

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3(CC2)CCN(c2ncccn2)CC3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6.2C2HF3O2/c1-22-14-16(13-21-22)15-23-9-3-18(4-10-23)5-11-24(12-6-18)17-19-7-2-8-20-17;2*3-2(4,5)1(6)7/h2,7-8,13-14H,3-6,9-12,15H2,1H3;2*(H,6,7)
InChIKeyPJBMBRZOEJKRDC-UHFFFAOYSA-N
MW554.49 g/mol
LogP3.36
Rot. Bonds3

About 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847835) has the molecular formula C22H28F6N6O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847835
Molecular FormulaC22H28F6N6O4
Molecular Weight554.49 g/mol
Exact Mass554.21
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3(CC2)CCN(c2ncccn2)CC3)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6.2C2HF3O2/c1-22-14-16(13-21-22)15-23-9-3-18(4-10-23)5-11-24(12-6-18)17-19-7-2-8-20-17;2*3-2(4,5)1(6)7/h2,7-8,13-14H,3-6,9-12,15H2,1H3;2*(H,6,7)
InChIKeyPJBMBRZOEJKRDC-UHFFFAOYSA-N
XLogP3.36
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155847835) is 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC3(CC2)CCN(c2ncccn2)CC3)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-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PJBMBRZOEJKRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6.2C2HF3O2/c1-22-14-16(13-21-22)15-23-9-3-18(4-10-23)5-11-24(12-6-18)17-19-7-2-8-20-17;2*3-2(4,5)1(6)7/h2,7-8,13-14H,3-6,9-12,15H2,1H3;2*(H,6,7).
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).