7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C20H21F6N5O4 — CID 118746784

IUPAC7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCN(Cc4ccncc4)C3)C2)nc1
InChIInChI=1S/C16H19N5.2C2HF3O2/c1-5-18-15(19-6-1)21-12-16(13-21)4-9-20(11-16)10-14-2-7-17-8-3-14;2*3-2(4,5)1(6)7/h1-3,5-8H,4,9-13H2;2*(H,6,7)
InChIKeyUVBXDERWUFFIGV-UHFFFAOYSA-N
MW509.41 g/mol
LogP2.85
Rot. Bonds3

About 7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746784) has the molecular formula C20H21F6N5O4 and a molecular weight of 509.41 g/mol. Its IUPAC name is 7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746784
Molecular FormulaC20H21F6N5O4
Molecular Weight509.41 g/mol
Exact Mass509.15
IUPAC Name7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3(CCN(Cc4ccncc4)C3)C2)nc1
InChIInChI=1S/C16H19N5.2C2HF3O2/c1-5-18-15(19-6-1)21-12-16(13-21)4-9-20(11-16)10-14-2-7-17-8-3-14;2*3-2(4,5)1(6)7/h1-3,5-8H,4,9-13H2;2*(H,6,7)
InChIKeyUVBXDERWUFFIGV-UHFFFAOYSA-N
XLogP2.85
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 118746784) is 7-(pyridin-4-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-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(pyridin-4-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(Cc4ccncc4)C3)C2)nc1.
What is the InChIKey of 7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UVBXDERWUFFIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5.2C2HF3O2/c1-5-18-15(19-6-1)21-12-16(13-21)4-9-20(11-16)10-14-2-7-17-8-3-14;2*3-2(4,5)1(6)7/h1-3,5-8H,4,9-13H2;2*(H,6,7).
What are the key properties of 7-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
7-(pyridin-4-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-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).