7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

C21H23F6N5O5 — CID 171689944

About 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171689944) has the molecular formula C21H23F6N5O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171689944
• Molecular Formula: C21H23F6N5O5
• Molecular Weight: 539.43 g/mol
• Exact Mass: 539.16
• IUPAC Name: 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4cccnc4)C3)C2)nc1
• InChI: InChI=1S/C17H21N5O.2C2HF3O2/c1-3-14(10-18-5-1)11-22-8-4-17(13-22)9-15(12-23-17)21-16-19-6-2-7-20-16;2*3-2(4,5)1(6)7/h1-3,5-7,10,15H,4,8-9,11-13H2,(H,19,20,21);2*(H,6,7)
• InChIKey: ZYMWDWHMXVADFP-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 171689944) is 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NC2COC3(CCN(Cc4cccnc4)C3)C2)nc1.

What is the InChIKey of 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZYMWDWHMXVADFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O.2C2HF3O2/c1-3-14(10-18-5-1)11-22-8-4-17(13-22)9-15(12-23-17)21-16-19-6-2-7-20-16;2*3-2(4,5)1(6)7/h1-3,5-7,10,15H,4,8-9,11-13H2,(H,19,20,21);2*(H,6,7).

What are the key properties of 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?

7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 539.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(pyridin-3-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171689944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).