(6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

C22H25F3N4O4 — CID 171693066

About (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

(6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171693066) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171693066
• Molecular Formula: C22H25F3N4O4
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.18
• IUPAC Name: (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(C(=O)N2CC[C@@]3(C[C@H](Nc4ccccn4)CCO3)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N4O2.C2HF3O2/c1-15-5-4-6-17(22-15)19(25)24-11-9-20(14-24)13-16(8-12-26-20)23-18-7-2-3-10-21-18;3-2(4,5)1(6)7/h2-7,10,16H,8-9,11-14H2,1H3,(H,21,23);(H,6,7)/t16-,20-;/m1./s1
• InChIKey: CEAQAANXWJBDME-KYSFMIDTSA-N
• XLogP: 3.29
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 171693066) is (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2CC[C@@]3(C[C@H](Nc4ccccn4)CCO3)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is CEAQAANXWJBDME-KYSFMIDTSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c1-15-5-4-6-17(22-15)19(25)24-11-9-20(14-24)13-16(8-12-26-20)23-18-7-2-3-10-21-18;3-2(4,5)1(6)7/h2-7,10,16H,8-9,11-14H2,1H3,(H,21,23);(H,6,7)/t16-,20-;/m1./s1.

What are the key properties of (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).