(5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C22H26F6N6O6 — CID 118745654

About (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

(5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745654) has the molecular formula C22H26F6N6O6 and a molecular weight of 584.47 g/mol. Its IUPAC name is (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745654
• Molecular Formula: C22H26F6N6O6
• Molecular Weight: 584.47 g/mol
• Exact Mass: 584.18
• IUPAC Name: (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(C(=O)N2CCCC3(COCCN(c4ncccn4)C3)C2)n[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N6O2.2C2HF3O2/c1-14-10-15(22-21-14)16(25)23-7-2-4-18(11-23)12-24(8-9-26-13-18)17-19-5-3-6-20-17;2*3-2(4,5)1(6)7/h3,5-6,10H,2,4,7-9,11-13H2,1H3,(H,21,22);2*(H,6,7)
• InChIKey: NAXPTZGGMJFOMS-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 161.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 118745654) is (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C(=O)N2CCCC3(COCCN(c4ncccn4)C3)C2)n[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NAXPTZGGMJFOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.2C2HF3O2/c1-14-10-15(22-21-14)16(25)23-7-2-4-18(11-23)12-24(8-9-26-13-18)17-19-5-3-6-20-17;2*3-2(4,5)1(6)7/h3,5-6,10H,2,4,7-9,11-13H2,1H3,(H,21,22);2*(H,6,7).

What are the key properties of (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

(5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.47 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-1H-pyrazol-3-yl)-(11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).