3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid

C33H36ClF3N6O3 — CID 175725752

IUPAC3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC4(CC3)CN(C3CNC3)C4)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H35ClN6O.C2HF3O2/c1-30(2,24-13-22(16-33)14-25(32)15-24)23-3-5-28(6-4-23)39-19-26-7-10-35-29(36-26)37-11-8-31(9-12-37)20-38(21-31)27-17-34-18-27;3-2(4,5)1(6)7/h3-7,10,13-15,27,34H,8-9,11-12,17-21H2,1-2H3;(H,6,7)
InChIKeyOYAFWYJEUBRRAS-UHFFFAOYSA-N
MW657.14 g/mol
LogP5.41
Rot. Bonds7

About 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid

3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725752) has the molecular formula C33H36ClF3N6O3 and a molecular weight of 657.14 g/mol. Its IUPAC name is 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID175725752
Molecular FormulaC33H36ClF3N6O3
Molecular Weight657.14 g/mol
Exact Mass656.25
IUPAC Name3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC4(CC3)CN(C3CNC3)C4)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H35ClN6O.C2HF3O2/c1-30(2,24-13-22(16-33)14-25(32)15-24)23-3-5-28(6-4-23)39-19-26-7-10-35-29(36-26)37-11-8-31(9-12-37)20-38(21-31)27-17-34-18-27;3-2(4,5)1(6)7/h3-7,10,13-15,27,34H,8-9,11-12,17-21H2,1-2H3;(H,6,7)
InChIKeyOYAFWYJEUBRRAS-UHFFFAOYSA-N
XLogP5.41
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.14
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid (CID 175725752) is 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid is CC(C)(c1ccc(OCc2ccnc(N3CCC4(CC3)CN(C3CNC3)C4)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OYAFWYJEUBRRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O.C2HF3O2/c1-30(2,24-13-22(16-33)14-25(32)15-24)23-3-5-28(6-4-23)39-19-26-7-10-35-29(36-26)37-11-8-31(9-12-37)20-38(21-31)27-17-34-18-27;3-2(4,5)1(6)7/h3-7,10,13-15,27,34H,8-9,11-12,17-21H2,1-2H3;(H,6,7).
What are the key properties of 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 657.14 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-[2-(azetidin-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).