9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C22H25F6N5O5 — CID 171695401

About 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695401) has the molecular formula C22H25F6N5O5 and a molecular weight of 553.46 g/mol. Its IUPAC name is 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171695401
• Molecular Formula: C22H25F6N5O5
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.18
• IUPAC Name: 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCC3(CC(Nc4ncccn4)CO3)C2)nc1
• InChI: InChI=1S/C18H23N5O.2C2HF3O2/c1-2-7-19-15(5-1)12-23-10-3-6-18(14-23)11-16(13-24-18)22-17-20-8-4-9-21-17;2*3-2(4,5)1(6)7/h1-2,4-5,7-9,16H,3,6,10-14H2,(H,20,21,22);2*(H,6,7)
• InChIKey: LRQAXLXEGOUOJP-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 171695401) is 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCCC3(CC(Nc4ncccn4)CO3)C2)nc1.

What is the InChIKey of 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LRQAXLXEGOUOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.2C2HF3O2/c1-2-7-19-15(5-1)12-23-10-3-6-18(14-23)11-16(13-24-18)22-17-20-8-4-9-21-17;2*3-2(4,5)1(6)7/h1-2,4-5,7-9,16H,3,6,10-14H2,(H,20,21,22);2*(H,6,7).

What are the key properties of 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?

9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(pyridin-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).