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

C34H38ClF3N6O3 — CID 175726119

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

3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175726119) has the molecular formula C34H38ClF3N6O3 and a molecular weight of 671.16 g/mol. Its IUPAC name is 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175726119
• Molecular Formula: C34H38ClF3N6O3
• Molecular Weight: 671.16 g/mol
• Exact Mass: 670.26
• IUPAC Name: 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3CC4(CCN(CC5CNC5)CC4)C3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H37ClN6O.C2HF3O2/c1-31(2,26-13-23(16-34)14-27(33)15-26)25-3-5-29(6-4-25)40-20-28-7-10-36-30(37-28)39-21-32(22-39)8-11-38(12-9-32)19-24-17-35-18-24;3-2(4,5)1(6)7/h3-7,10,13-15,24,35H,8-9,11-12,17-22H2,1-2H3;(H,6,7)
• InChIKey: FOWQGECKPXKURW-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.16
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid (CID 175726119) is 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-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-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid is CC(C)(c1ccc(OCc2ccnc(N3CC4(CCN(CC5CNC5)CC4)C3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is FOWQGECKPXKURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O.C2HF3O2/c1-31(2,26-13-23(16-34)14-27(33)15-26)25-3-5-29(6-4-25)40-20-28-7-10-36-30(37-28)39-21-32(22-39)8-11-38(12-9-32)19-24-17-35-18-24;3-2(4,5)1(6)7/h3-7,10,13-15,24,35H,8-9,11-12,17-22H2,1-2H3;(H,6,7).

What are the key properties of 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?

3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 671.16 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[2-[7-(azetidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175726119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).