2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H25F6N5O4 — CID 171697210

About 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171697210) has the molecular formula C22H25F6N5O4 and a molecular weight of 537.46 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171697210
• Molecular Formula: C22H25F6N5O4
• Molecular Weight: 537.46 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(Cc4cccnc4)C3)C2)nc1
• InChI: InChI=1S/C18H23N5.2C2HF3O2/c1-4-16(12-19-7-1)13-22-11-6-18(14-22)5-2-10-23(15-18)17-20-8-3-9-21-17;2*3-2(4,5)1(6)7/h1,3-4,7-9,12H,2,5-6,10-11,13-15H2;2*(H,6,7)
• InChIKey: SCQIMPWOZRHGIE-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 171697210) is 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(Cc4cccnc4)C3)C2)nc1.

What is the InChIKey of 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SCQIMPWOZRHGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5.2C2HF3O2/c1-4-16(12-19-7-1)13-22-11-6-18(14-22)5-2-10-23(15-18)17-20-8-3-9-21-17;2*3-2(4,5)1(6)7/h1,3-4,7-9,12H,2,5-6,10-11,13-15H2;2*(H,6,7).

What are the key properties of 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.46 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridin-3-ylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171697210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).