7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C20H21F6N5O4 — CID 118745558

About 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745558) has the molecular formula C20H21F6N5O4 and a molecular weight of 509.41 g/mol. Its IUPAC name is 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118745558
• Molecular Formula: C20H21F6N5O4
• Molecular Weight: 509.41 g/mol
• Exact Mass: 509.15
• IUPAC Name: 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1
• InChI: InChI=1S/C16H19N5.2C2HF3O2/c1-3-14(9-17-5-1)10-20-8-4-16(11-20)12-21(13-16)15-18-6-2-7-19-15;2*3-2(4,5)1(6)7/h1-3,5-7,9H,4,8,10-13H2;2*(H,6,7)
• InChIKey: KFFGQDVNPORAKM-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.41
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 118745558) is 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCN(Cc4cccnc4)C3)C2)nc1.

What is the InChIKey of 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KFFGQDVNPORAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5.2C2HF3O2/c1-3-14(9-17-5-1)10-20-8-4-16(11-20)12-21(13-16)15-18-6-2-7-19-15;2*3-2(4,5)1(6)7/h1-3,5-7,9H,4,8,10-13H2;2*(H,6,7).

What are the key properties of 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 509.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).