(1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

C21H25F3N4O5 — CID 155846599

About (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155846599) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155846599
• Molecular Formula: C21H25F3N4O5
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.18
• IUPAC Name: (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CO[C@H]2CO[C@@]3(CCN(C(=O)c4cnn(C)c4)C3)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N4O3.C2HF3O2/c1-14-4-3-5-16(21-14)11-25-17-8-19(26-12-17)6-7-23(13-19)18(24)15-9-20-22(2)10-15;3-2(4,5)1(6)7/h3-5,9-10,17H,6-8,11-13H2,1-2H3;(H,6,7)/t17-,19+;/m1./s1
• InChIKey: CGVAUNIFWYHXJL-ZFNKBKEPSA-N
• XLogP: 2.35
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 155846599) is (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cccc(CO[C@H]2CO[C@@]3(CCN(C(=O)c4cnn(C)c4)C3)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is CGVAUNIFWYHXJL-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H24N4O3.C2HF3O2/c1-14-4-3-5-16(21-14)11-25-17-8-19(26-12-17)6-7-23(13-19)18(24)15-9-20-22(2)10-15;3-2(4,5)1(6)7/h3-5,9-10,17H,6-8,11-13H2,1-2H3;(H,6,7)/t17-,19+;/m1./s1.

What are the key properties of (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid?

(1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrazol-4-yl)-[(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).